4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride

C139H182Br2Cl9F14N23O22 — CID 167695041

IUPAC4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CC(N)C1.CC(C)(C)OC(=O)N1CC(Nc2ccc(C(=O)NCC(F)F)c(Cl)c2)C1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CC(Nc3ccc(C(=O)NCC(F)F)c(Cl)c3)C2)CC1.CC(O)(C(=O)N1CCC(N2CC(Nc3ccc(C(=O)NCC(F)F)c(Cl)c3)C2)CC1)c1ccccc1.CC(O)(C(=O)O)c1ccccc1.Cl.Cl.NCC(F)F.O=C(NCC(F)F)c1ccc(Br)cc1Cl.O=C(NCC(F)F)c1ccc(NC2CN(C3CCNCC3)C2)cc1Cl.O=C(NCC(F)F)c1ccc(NC2CNC2)cc1Cl.O=C(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C26H31ClF2N4O3.C22H31ClF2N4O3.C17H23ClF2N4O.C17H22ClF2N3O3.C12H14ClF2N3O.C10H17NO3.C9H7BrClF2NO.C9H10O3.C8H16N2O2.C7H4BrClO2.C2H5F2N.2ClH/c1-26(36,17-5-3-2-4-6-17)25(35)32-11-9-20(10-12-32)33-15-19(16-33)31-18-7-8-21(22(27)13-18)24(34)30-14-23(28)29;1-22(2,3)32-21(31)28-8-6-16(7-9-28)29-12-15(13-29)27-14-4-5-17(18(23)10-14)20(30)26-11-19(24)25;18-15-7-11(1-2-14(15)17(25)22-8-16(19)20)23-12-9-24(10-12)13-3-5-21-6-4-13;1-17(2,3)26-16(25)23-8-11(9-23)22-10-4-5-12(13(18)6-10)15(24)21-7-14(19)20;13-10-3-7(18-8-4-16-5-8)1-2-9(10)12(19)17-6-11(14)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;10-5-1-2-6(7(11)3-5)9(15)14-4-8(12)13;1-9(12,8(10)11)7-5-3-2-4-6-7;1-8(2,3)12-7(11)10-4-6(9)5-10;8-4-1-2-5(7(10)11)6(9)3-4;3-2(4)1-5;;/h2-8,13,19-20,23,31,36H,9-12,14-16H2,1H3,(H,30,34);4-5,10,15-16,19,27H,6-9,11-13H2,1-3H3,(H,26,30);1-2,7,12-13,16,21,23H,3-6,8-10H2,(H,22,25);4-6,11,14,22H,7-9H2,1-3H3,(H,21,24);1-3,8,11,16,18H,4-6H2,(H,17,19);4-7H2,1-3H3;1-3,8H,4H2,(H,14,15);2-6,12H,1H3,(H,10,11);6H,4-5,9H2,1-3H3;1-3H,(H,10,11);2H,1,5H2;2*1H
InChIKeyLRSOECHIAXXEHA-UHFFFAOYSA-N
MW3271.98 g/mol
LogP24.51
Rot. Bonds37

About 4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride

4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride (PubChem CID 167695041) has the molecular formula C139H182Br2Cl9F14N23O22 and a molecular weight of 3271.98 g/mol. Its IUPAC name is 4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride.

Molecular Properties

Compound Name4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride
PubChem CID167695041
Molecular FormulaC139H182Br2Cl9F14N23O22
Molecular Weight3271.98 g/mol
Exact Mass3263.92
IUPAC Name4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CC(N)C1.CC(C)(C)OC(=O)N1CC(Nc2ccc(C(=O)NCC(F)F)c(Cl)c2)C1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CC(Nc3ccc(C(=O)NCC(F)F)c(Cl)c3)C2)CC1.CC(O)(C(=O)N1CCC(N2CC(Nc3ccc(C(=O)NCC(F)F)c(Cl)c3)C2)CC1)c1ccccc1.CC(O)(C(=O)O)c1ccccc1.Cl.Cl.NCC(F)F.O=C(NCC(F)F)c1ccc(Br)cc1Cl.O=C(NCC(F)F)c1ccc(NC2CN(C3CCNCC3)C2)cc1Cl.O=C(NCC(F)F)c1ccc(NC2CNC2)cc1Cl.O=C(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C26H31ClF2N4O3.C22H31ClF2N4O3.C17H23ClF2N4O.C17H22ClF2N3O3.C12H14ClF2N3O.C10H17NO3.C9H7BrClF2NO.C9H10O3.C8H16N2O2.C7H4BrClO2.C2H5F2N.2ClH/c1-26(36,17-5-3-2-4-6-17)25(35)32-11-9-20(10-12-32)33-15-19(16-33)31-18-7-8-21(22(27)13-18)24(34)30-14-23(28)29;1-22(2,3)32-21(31)28-8-6-16(7-9-28)29-12-15(13-29)27-14-4-5-17(18(23)10-14)20(30)26-11-19(24)25;18-15-7-11(1-2-14(15)17(25)22-8-16(19)20)23-12-9-24(10-12)13-3-5-21-6-4-13;1-17(2,3)26-16(25)23-8-11(9-23)22-10-4-5-12(13(18)6-10)15(24)21-7-14(19)20;13-10-3-7(18-8-4-16-5-8)1-2-9(10)12(19)17-6-11(14)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;10-5-1-2-6(7(11)3-5)9(15)14-4-8(12)13;1-9(12,8(10)11)7-5-3-2-4-6-7;1-8(2,3)12-7(11)10-4-6(9)5-10;8-4-1-2-5(7(10)11)6(9)3-4;3-2(4)1-5;;/h2-8,13,19-20,23,31,36H,9-12,14-16H2,1H3,(H,30,34);4-5,10,15-16,19,27H,6-9,11-13H2,1-3H3,(H,26,30);1-2,7,12-13,16,21,23H,3-6,8-10H2,(H,22,25);4-6,11,14,22H,7-9H2,1-3H3,(H,21,24);1-3,8,11,16,18H,4-6H2,(H,17,19);4-7H2,1-3H3;1-3,8H,4H2,(H,14,15);2-6,12H,1H3,(H,10,11);6H,4-5,9H2,1-3H3;1-3H,(H,10,11);2H,1,5H2;2*1H
InChIKeyLRSOECHIAXXEHA-UHFFFAOYSA-N
XLogP24.51
TPSA591.17 Ų
H-Bond Donors19
H-Bond Acceptors32
Rotatable Bonds37
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003271.98
LogP ≤ 524.51
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride with MolForge

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Related Compounds

2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide
CID 167618341
1-[4-[3-[3-chloro-4-(3-methylazetidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one
CID 167695461
(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane
CID 167549708
(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane
CID 167595369
tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate
CID 166030804
2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
CID 167619136
(2S)-1-[4-[3-[3-chloro-4-(4-methylimidazole-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane
CID 167616112
(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 166030921
2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane
CID 167587543
2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)-4-[[1-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
CID 166030912
(2S)-1-[4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane
CID 167655209
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride?
The IUPAC name of 4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride (CID 167695041) is 4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride.
What is the SMILES notation for 4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride?
The canonical SMILES for 4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride is CC(C)(C)OC(=O)N1CC(N)C1.CC(C)(C)OC(=O)N1CC(Nc2ccc(C(=O)NCC(F)F)c(Cl)c2)C1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CC(Nc3ccc(C(=O)NCC(F)F)c(Cl)c3)C2)CC1.CC(O)(C(=O)N1CCC(N2CC(Nc3ccc(C(=O)NCC(F)F)c(Cl)c3)C2)CC1)c1ccccc1.CC(O)(C(=O)O)c1ccccc1.Cl.Cl.NCC(F)F.O=C(NCC(F)F)c1ccc(Br)cc1Cl.O=C(NCC(F)F)c1ccc(NC2CN(C3CCNCC3)C2)cc1Cl.O=C(NCC(F)F)c1ccc(NC2CNC2)cc1Cl.O=C(O)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride?
The InChIKey is LRSOECHIAXXEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2N4O3.C22H31ClF2N4O3.C17H23ClF2N4O.C17H22ClF2N3O3.C12H14ClF2N3O.C10H17NO3.C9H7BrClF2NO.C9H10O3.C8H16N2O2.C7H4BrClO2.C2H5F2N.2ClH/c1-26(36,17-5-3-2-4-6-17)25(35)32-11-9-20(10-12-32)33-15-19(16-33)31-18-7-8-21(22(27)13-18)24(34)30-14-23(28)29;1-22(2,3)32-21(31)28-8-6-16(7-9-28)29-12-15(13-29)27-14-4-5-17(18(23)10-14)20(30)26-11-19(24)25;18-15-7-11(1-2-14(15)17(25)22-8-16(19)20)23-12-9-24(10-12)13-3-5-21-6-4-13;1-17(2,3)26-16(25)23-8-11(9-23)22-10-4-5-12(13(18)6-10)15(24)21-7-14(19)20;13-10-3-7(18-8-4-16-5-8)1-2-9(10)12(19)17-6-11(14)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;10-5-1-2-6(7(11)3-5)9(15)14-4-8(12)13;1-9(12,8(10)11)7-5-3-2-4-6-7;1-8(2,3)12-7(11)10-4-6(9)5-10;8-4-1-2-5(7(10)11)6(9)3-4;3-2(4)1-5;;/h2-8,13,19-20,23,31,36H,9-12,14-16H2,1H3,(H,30,34);4-5,10,15-16,19,27H,6-9,11-13H2,1-3H3,(H,26,30);1-2,7,12-13,16,21,23H,3-6,8-10H2,(H,22,25);4-6,11,14,22H,7-9H2,1-3H3,(H,21,24);1-3,8,11,16,18H,4-6H2,(H,17,19);4-7H2,1-3H3;1-3,8H,4H2,(H,14,15);2-6,12H,1H3,(H,10,11);6H,4-5,9H2,1-3H3;1-3H,(H,10,11);2H,1,5H2;2*1H.
What are the key properties of 4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride?
4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride has a molecular weight of 3271.98 g/mol, XLogP of 24.51, 37 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-ylamino)-2-chloro-N-(2,2-difluoroethyl)benzamide;4-bromo-2-chlorobenzoic acid;4-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidine-1-carboxylate;tert-butyl 4-[3-[3-chloro-4-(2,2-difluoroethylcarbamoyl)anilino]azetidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-chloro-N-(2,2-difluoroethyl)-4-[[1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]azetidin-3-yl]amino]benzamide;2-chloro-N-(2,2-difluoroethyl)-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;2,2-difluoroethanamine;2-hydroxy-2-phenylpropanoic acid;dihydrochloride is sourced from PubChem (CID 167695041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).