2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide

C152H188Cl4F11N17O10 — CID 91475217

IUPAC2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.CC(=O)N[C@@H](C)c1cc(F)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.CCC(NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.CNC(=O)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.C[C@H](NC(=O)c1cncnc1)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C33H38ClF2N5O2.C31H40ClF2N3O2.C30H38ClF2N3O2.C30H38F3N3O2.C28H34ClF2N3O2/c1-20(39-31(42)22-15-37-19-38-16-22)27-13-23(34)5-7-25(27)21-9-11-40(12-10-21)32(43)29-18-41(33(2,3)4)17-28(29)26-8-6-24(35)14-30(26)36;1-6-29(35-19(2)38)25-15-21(32)7-9-23(25)20-11-13-36(14-12-20)30(39)27-18-37(31(3,4)5)17-26(27)24-10-8-22(33)16-28(24)34;2*1-18(34-19(2)37)25-14-21(31)6-8-23(25)20-10-12-35(13-11-20)29(38)27-17-36(30(3,4)5)16-26(27)24-9-7-22(32)15-28(24)33;1-28(2,3)34-15-23(21-8-6-19(30)14-25(21)31)24(16-34)27(36)33-11-9-17(10-12-33)20-7-5-18(29)13-22(20)26(35)32-4/h5-8,13-16,19-21,28-29H,9-12,17-18H2,1-4H3,(H,39,42);7-10,15-16,20,26-27,29H,6,11-14,17-18H2,1-5H3,(H,35,38);2*6-9,14-15,18,20,26-27H,10-13,16-17H2,1-5H3,(H,34,37);5-8,13-14,17,23-24H,9-12,15-16H2,1-4H3,(H,32,35)/t20-,28-,29?;26-,27?,29?;2*18-,26-,27?;23-,24?/m00000/s1
InChIKeyVROXHFDFTIMLPS-MWVRPMKQSA-N
MW2764.07 g/mol
LogP29.30
Rot. Bonds26

About 2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide

2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide (PubChem CID 91475217) has the molecular formula C152H188Cl4F11N17O10 and a molecular weight of 2764.07 g/mol. Its IUPAC name is 2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide
PubChem CID91475217
Molecular FormulaC152H188Cl4F11N17O10
Molecular Weight2764.07 g/mol
Exact Mass2760.33
IUPAC Name2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.CC(=O)N[C@@H](C)c1cc(F)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.CCC(NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.CNC(=O)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.C[C@H](NC(=O)c1cncnc1)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C33H38ClF2N5O2.C31H40ClF2N3O2.C30H38ClF2N3O2.C30H38F3N3O2.C28H34ClF2N3O2/c1-20(39-31(42)22-15-37-19-38-16-22)27-13-23(34)5-7-25(27)21-9-11-40(12-10-21)32(43)29-18-41(33(2,3)4)17-28(29)26-8-6-24(35)14-30(26)36;1-6-29(35-19(2)38)25-15-21(32)7-9-23(25)20-11-13-36(14-12-20)30(39)27-18-37(31(3,4)5)17-26(27)24-10-8-22(33)16-28(24)34;2*1-18(34-19(2)37)25-14-21(31)6-8-23(25)20-10-12-35(13-11-20)29(38)27-17-36(30(3,4)5)16-26(27)24-9-7-22(32)15-28(24)33;1-28(2,3)34-15-23(21-8-6-19(30)14-25(21)31)24(16-34)27(36)33-11-9-17(10-12-33)20-7-5-18(29)13-22(20)26(35)32-4/h5-8,13-16,19-21,28-29H,9-12,17-18H2,1-4H3,(H,39,42);7-10,15-16,20,26-27,29H,6,11-14,17-18H2,1-5H3,(H,35,38);2*6-9,14-15,18,20,26-27H,10-13,16-17H2,1-5H3,(H,34,37);5-8,13-14,17,23-24H,9-12,15-16H2,1-4H3,(H,32,35)/t20-,28-,29?;26-,27?,29?;2*18-,26-,27?;23-,24?/m00000/s1
InChIKeyVROXHFDFTIMLPS-MWVRPMKQSA-N
XLogP29.30
TPSA289.03 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002764.07
LogP ≤ 529.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide
CID 10304348
N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide
CID 11628678
N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide
CID 59120387
N-[(1S)-1-[2-[1-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide
CID 59120391
N-[1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide
CID 91354937
N-[(1S)-1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide
CID 143213771
(3-Chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 159622803
CID 161918283
CID 161918283
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone
CID 161974546
N-[1-[2-[1-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide
CID 23525698
N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 90893427
[6-[(5-Chloropyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone;[6-[(5-chloropyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloropyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloropyrimidin-2-yl)-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 157533054

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide?
The IUPAC name of 2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide (CID 91475217) is 2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide.
What is the SMILES notation for 2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide?
The canonical SMILES for 2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.CC(=O)N[C@@H](C)c1cc(F)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.CCC(NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.CNC(=O)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.C[C@H](NC(=O)c1cncnc1)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide?
The InChIKey is VROXHFDFTIMLPS-MWVRPMKQSA-N. The full InChI is InChI=1S/C33H38ClF2N5O2.C31H40ClF2N3O2.C30H38ClF2N3O2.C30H38F3N3O2.C28H34ClF2N3O2/c1-20(39-31(42)22-15-37-19-38-16-22)27-13-23(34)5-7-25(27)21-9-11-40(12-10-21)32(43)29-18-41(33(2,3)4)17-28(29)26-8-6-24(35)14-30(26)36;1-6-29(35-19(2)38)25-15-21(32)7-9-23(25)20-11-13-36(14-12-20)30(39)27-18-37(31(3,4)5)17-26(27)24-10-8-22(33)16-28(24)34;2*1-18(34-19(2)37)25-14-21(31)6-8-23(25)20-10-12-35(13-11-20)29(38)27-17-36(30(3,4)5)16-26(27)24-9-7-22(32)15-28(24)33;1-28(2,3)34-15-23(21-8-6-19(30)14-25(21)31)24(16-34)27(36)33-11-9-17(10-12-33)20-7-5-18(29)13-22(20)26(35)32-4/h5-8,13-16,19-21,28-29H,9-12,17-18H2,1-4H3,(H,39,42);7-10,15-16,20,26-27,29H,6,11-14,17-18H2,1-5H3,(H,35,38);2*6-9,14-15,18,20,26-27H,10-13,16-17H2,1-5H3,(H,34,37);5-8,13-14,17,23-24H,9-12,15-16H2,1-4H3,(H,32,35)/t20-,28-,29?;26-,27?,29?;2*18-,26-,27?;23-,24?/m00000/s1.
What are the key properties of 2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide?
2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide has a molecular weight of 2764.07 g/mol, XLogP of 29.30, 26 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chloro-N-methylbenzamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide;N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide is sourced from PubChem (CID 91475217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).