sodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline

C81H94BrClF9N12NaO5 — CID 159094831

IUPACsodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESC.CC(C)(C)OC(=O)N1CCCC(c2cccc(N)c2)C1.CC(C)(C)OC(=O)N1CCCC(c2cccc(Nc3ccc(C(F)(F)F)cc3)c2)C1.CC(C)(C)[O-].Clc1ncnc2[nH]ccc12.FC(F)(F)c1ccc(Br)cc1.FC(F)(F)c1ccc(Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)cc1.[Na+]
InChIInChI=1S/C24H22F3N5.C23H27F3N2O2.C16H24N2O2.C7H4BrF3.C6H4ClN3.C4H9O.CH4.Na/c25-24(26,27)18-6-8-19(9-7-18)31-20-5-1-3-16(13-20)17-4-2-12-32(14-17)23-21-10-11-28-22(21)29-15-30-23;1-22(2,3)30-21(29)28-13-5-7-17(15-28)16-6-4-8-20(14-16)27-19-11-9-18(10-12-19)23(24,25)26;1-16(2,3)20-15(19)18-9-5-7-13(11-18)12-6-4-8-14(17)10-12;8-6-3-1-5(2-4-6)7(9,10)11;7-5-4-1-2-8-6(4)10-3-9-5;1-4(2,3)5;;/h1,3,5-11,13,15,17,31H,2,4,12,14H2,(H,28,29,30);4,6,8-12,14,17,27H,5,7,13,15H2,1-3H3;4,6,8,10,13H,5,7,9,11,17H2,1-3H3;1-4H;1-3H,(H,8,9,10);1-3H3;1H4;/q;;;;;-1;;+1
InChIKeyKCNOCHKNLVNFQM-UHFFFAOYSA-N
MW1625.05 g/mol
LogP18.92
Rot. Bonds8

About sodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline

sodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 159094831) has the molecular formula C81H94BrClF9N12NaO5 and a molecular weight of 1625.05 g/mol. Its IUPAC name is sodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Namesodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID159094831
Molecular FormulaC81H94BrClF9N12NaO5
Molecular Weight1625.05 g/mol
Exact Mass1622.61
IUPAC Namesodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESC.CC(C)(C)OC(=O)N1CCCC(c2cccc(N)c2)C1.CC(C)(C)OC(=O)N1CCCC(c2cccc(Nc3ccc(C(F)(F)F)cc3)c2)C1.CC(C)(C)[O-].Clc1ncnc2[nH]ccc12.FC(F)(F)c1ccc(Br)cc1.FC(F)(F)c1ccc(Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)cc1.[Na+]
InChIInChI=1S/C24H22F3N5.C23H27F3N2O2.C16H24N2O2.C7H4BrF3.C6H4ClN3.C4H9O.CH4.Na/c25-24(26,27)18-6-8-19(9-7-18)31-20-5-1-3-16(13-20)17-4-2-12-32(14-17)23-21-10-11-28-22(21)29-15-30-23;1-22(2,3)30-21(29)28-13-5-7-17(15-28)16-6-4-8-20(14-16)27-19-11-9-18(10-12-19)23(24,25)26;1-16(2,3)20-15(19)18-9-5-7-13(11-18)12-6-4-8-14(17)10-12;8-6-3-1-5(2-4-6)7(9,10)11;7-5-4-1-2-8-6(4)10-3-9-5;1-4(2,3)5;;/h1,3,5-11,13,15,17,31H,2,4,12,14H2,(H,28,29,30);4,6,8-12,14,17,27H,5,7,13,15H2,1-3H3;4,6,8,10,13H,5,7,9,11,17H2,1-3H3;1-4H;1-3H,(H,8,9,10);1-3H3;1H4;/q;;;;;-1;;+1
InChIKeyKCNOCHKNLVNFQM-UHFFFAOYSA-N
XLogP18.92
TPSA218.60 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001625.05
LogP ≤ 518.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze sodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline with MolForge

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Related Compounds

sodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 160187360
tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;[3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]boronic acid
CID 163546986
tert-butyl (3S)-3-[[4-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 163863091
3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 164974924
tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 123805452
3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 157298959
bis(1-[4-(4-amino-7-cyclopropyl-2-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-methylimidazolidin-2-one);5-bromo-4-chloro-7-cyclopropyl-2-methylpyrrolo[2,3-d]pyrimidine;5-bromo-7-cyclopropyl-2-methylpyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-cyclopropyl-2-methylpyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-(2,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one
CID 157343733
3-bromopyridine;tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate;9-[(4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;dihydrochloride
CID 157724647
4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate
CID 159012315
tert-butyl 2-chloro-4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 159730124
tert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 160440258
5-bromo-N-[(4-chlorophenyl)methyl]-6-fluoropyridin-2-amine;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-fluoropyridin-2-amine;2,6-difluoropyridine
CID 160547569

Frequently Asked Questions

What is the IUPAC name of sodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of sodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline (CID 159094831) is sodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for sodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for sodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline is C.CC(C)(C)OC(=O)N1CCCC(c2cccc(N)c2)C1.CC(C)(C)OC(=O)N1CCCC(c2cccc(Nc3ccc(C(F)(F)F)cc3)c2)C1.CC(C)(C)[O-].Clc1ncnc2[nH]ccc12.FC(F)(F)c1ccc(Br)cc1.FC(F)(F)c1ccc(Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)cc1.[Na+].
What is the InChIKey of sodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is KCNOCHKNLVNFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5.C23H27F3N2O2.C16H24N2O2.C7H4BrF3.C6H4ClN3.C4H9O.CH4.Na/c25-24(26,27)18-6-8-19(9-7-18)31-20-5-1-3-16(13-20)17-4-2-12-32(14-17)23-21-10-11-28-22(21)29-15-30-23;1-22(2,3)30-21(29)28-13-5-7-17(15-28)16-6-4-8-20(14-16)27-19-11-9-18(10-12-19)23(24,25)26;1-16(2,3)20-15(19)18-9-5-7-13(11-18)12-6-4-8-14(17)10-12;8-6-3-1-5(2-4-6)7(9,10)11;7-5-4-1-2-8-6(4)10-3-9-5;1-4(2,3)5;;/h1,3,5-11,13,15,17,31H,2,4,12,14H2,(H,28,29,30);4,6,8-12,14,17,27H,5,7,13,15H2,1-3H3;4,6,8,10,13H,5,7,9,11,17H2,1-3H3;1-4H;1-3H,(H,8,9,10);1-3H3;1H4;/q;;;;;-1;;+1.
What are the key properties of sodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
sodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 1625.05 g/mol, XLogP of 18.92, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-bromo-4-(trifluoromethyl)benzene;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methylpropan-2-olate;3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 159094831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).