bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride

C128H127ClF24N8O7 — CID 159121193

IUPACbis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride
SMILESCC[C@H]1C[C@@H](CN)N(Cc2ccccc2)C1.CC[C@H]1C[C@@H](CNC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)N(Cc2ccccc2)C1.CO.CO.Cl.NC[C@@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)C1.NC[C@@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)C1.O=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C35H32F6N2O.2C28H26F6N2O.C21H12F6O2.C14H22N2.2CH4O.ClH/c1-2-23-16-32(43(21-23)22-24-6-4-3-5-7-24)20-42-33(44)29-18-27(25-8-12-30(13-9-25)34(36,37)38)17-28(19-29)26-10-14-31(15-11-26)35(39,40)41;2*29-27(30,31)24-7-3-19(4-8-24)21-12-22(20-5-9-25(10-6-20)28(32,33)34)14-23(13-21)26(37)36-16-18-2-1-17(11-18)15-35;22-20(23,24)17-5-1-12(2-6-17)14-9-15(11-16(10-14)19(28)29)13-3-7-18(8-4-13)21(25,26)27;1-2-12-8-14(9-15)16(10-12)11-13-6-4-3-5-7-13;2*1-2;/h3-15,17-19,23,32H,2,16,20-22H2,1H3,(H,42,44);2*3-10,12-14,17-18H,1-2,11,15-16,35H2,(H,36,37);1-11H,(H,28,29);3-7,12,14H,2,8-11,15H2,1H3;2*2H,1H3;1H/t23-,32-;2*17-,18+;;12-,14-;;;/m011.0.../s1
InChIKeyPMHKABLWVQYVQS-IKQOIVJBSA-N
MW2380.88 g/mol
LogP32.06
Rot. Bonds27

About bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride

bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride (PubChem CID 159121193) has the molecular formula C128H127ClF24N8O7 and a molecular weight of 2380.88 g/mol. Its IUPAC name is bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride.

Molecular Properties

Compound Namebis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride
PubChem CID159121193
Molecular FormulaC128H127ClF24N8O7
Molecular Weight2380.88 g/mol
Exact Mass2378.91
IUPAC Namebis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride
SMILESCC[C@H]1C[C@@H](CN)N(Cc2ccccc2)C1.CC[C@H]1C[C@@H](CNC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)N(Cc2ccccc2)C1.CO.CO.Cl.NC[C@@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)C1.NC[C@@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)C1.O=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C35H32F6N2O.2C28H26F6N2O.C21H12F6O2.C14H22N2.2CH4O.ClH/c1-2-23-16-32(43(21-23)22-24-6-4-3-5-7-24)20-42-33(44)29-18-27(25-8-12-30(13-9-25)34(36,37)38)17-28(19-29)26-10-14-31(15-11-26)35(39,40)41;2*29-27(30,31)24-7-3-19(4-8-24)21-12-22(20-5-9-25(10-6-20)28(32,33)34)14-23(13-21)26(37)36-16-18-2-1-17(11-18)15-35;22-20(23,24)17-5-1-12(2-6-17)14-9-15(11-16(10-14)19(28)29)13-3-7-18(8-4-13)21(25,26)27;1-2-12-8-14(9-15)16(10-12)11-13-6-4-3-5-7-13;2*1-2;/h3-15,17-19,23,32H,2,16,20-22H2,1H3,(H,42,44);2*3-10,12-14,17-18H,1-2,11,15-16,35H2,(H,36,37);1-11H,(H,28,29);3-7,12,14H,2,8-11,15H2,1H3;2*2H,1H3;1H/t23-,32-;2*17-,18+;;12-,14-;;;/m011.0.../s1
InChIKeyPMHKABLWVQYVQS-IKQOIVJBSA-N
XLogP32.06
TPSA249.60 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002380.88
LogP ≤ 532.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride with MolForge

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Related Compounds

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CID 21987076
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CID 87303381
trilithium;4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[(2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[(2R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 141627035
dilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate)
CID 157063702
4-[[3-(Benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid
CID 157136360
4-[[3-(Benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(3,5-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid
CID 157298511
N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-2-[3-(4-fluorophenyl)-5-(4-methylphenyl)phenyl]-2-methylpropanamide;N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]benzamide;bis(N-[[(2S,4S)-4-(aminomethyl)-1-methylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-5-(4-methylphenyl)benzamide)
CID 157649965
cis-(1S,2S)-N-tert-butyl-2-propan-2-ylcyclopentane-1-carboxamide;cis-(1S,2S)-N,N-dimethyl-2-propan-2-ylcyclopentane-1-carboxamide;cis-(1S,2S)-N,2-di(propan-2-yl)cyclopentane-1-carboxamide;cis-(1S,2S)-N-ethyl-2-propan-2-ylcyclopentane-1-carboxamide;cumene;N-methyl-4-propan-2-ylbenzamide;methyl 2-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentane-1-carboxamide;trans-(1R,2S)-N-ethyl-2-propan-2-ylcyclopentane-1-carboxamide;trans-(1R,2S)-N-methyl-2-propan-2-ylcyclopentane-1-carboxamide;trans-methyl (1R,2S)-2-propan-2-ylcyclopentane-1-carboxylate;trans-(1R,2S)-2-propan-2-ylcyclopentane-1-carboxamide;1,1,1-trifluoro-2-methylpropane
CID 160627861
pentalithium;4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate;4-[1-[[(2R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[(2R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[(2R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 173612136
dilithium;4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
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CID 158630077

Frequently Asked Questions

What is the IUPAC name of bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride?
The IUPAC name of bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride (CID 159121193) is bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride.
What is the SMILES notation for bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride?
The canonical SMILES for bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride is CC[C@H]1C[C@@H](CN)N(Cc2ccccc2)C1.CC[C@H]1C[C@@H](CNC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)N(Cc2ccccc2)C1.CO.CO.Cl.NC[C@@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)C1.NC[C@@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)C1.O=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride?
The InChIKey is PMHKABLWVQYVQS-IKQOIVJBSA-N. The full InChI is InChI=1S/C35H32F6N2O.2C28H26F6N2O.C21H12F6O2.C14H22N2.2CH4O.ClH/c1-2-23-16-32(43(21-23)22-24-6-4-3-5-7-24)20-42-33(44)29-18-27(25-8-12-30(13-9-25)34(36,37)38)17-28(19-29)26-10-14-31(15-11-26)35(39,40)41;2*29-27(30,31)24-7-3-19(4-8-24)21-12-22(20-5-9-25(10-6-20)28(32,33)34)14-23(13-21)26(37)36-16-18-2-1-17(11-18)15-35;22-20(23,24)17-5-1-12(2-6-17)14-9-15(11-16(10-14)19(28)29)13-3-7-18(8-4-13)21(25,26)27;1-2-12-8-14(9-15)16(10-12)11-13-6-4-3-5-7-13;2*1-2;/h3-15,17-19,23,32H,2,16,20-22H2,1H3,(H,42,44);2*3-10,12-14,17-18H,1-2,11,15-16,35H2,(H,36,37);1-11H,(H,28,29);3-7,12,14H,2,8-11,15H2,1H3;2*2H,1H3;1H/t23-,32-;2*17-,18+;;12-,14-;;;/m011.0.../s1.
What are the key properties of bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride?
bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride has a molecular weight of 2380.88 g/mol, XLogP of 32.06, 27 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride is sourced from PubChem (CID 159121193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).