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

C120H127ClF8N8O7 — CID 160550370

IUPACbis(N-[[(1S,3S)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride
SMILESCC[C@@H]1C[C@@H](CN)N(Cc2ccccc2)C1.CC[C@@H]1C[C@@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)N(Cc2ccccc2)C1.CO.CO.Cl.NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.O=C(O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C33H32F2N2O.2C26H26F2N2O.C19H12F2O2.C14H22N2.2CH4O.ClH/c1-2-23-16-32(37(21-23)22-24-6-4-3-5-7-24)20-36-33(38)29-18-27(25-8-12-30(34)13-9-25)17-28(19-29)26-10-14-31(35)15-11-26;2*27-24-7-3-19(4-8-24)21-12-22(20-5-9-25(28)10-6-20)14-23(13-21)26(31)30-16-18-2-1-17(11-18)15-29;20-17-5-1-12(2-6-17)14-9-15(11-16(10-14)19(22)23)13-3-7-18(21)8-4-13;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,36,38);2*3-10,12-14,17-18H,1-2,11,15-16,29H2,(H,30,31);1-11H,(H,22,23);3-7,12,14H,2,8-11,15H2,1H3;2*2H,1H3;1H/t23-,32+;2*17-,18-;;12-,14+;;;/m100.1.../s1
InChIKeyQIBJZLQXGOLOCV-YBGSXVGVSA-N
MW1980.82 g/mol
LogP25.02
Rot. Bonds27

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

bis(N-[[(1S,3S)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride (PubChem CID 160550370) has the molecular formula C120H127ClF8N8O7 and a molecular weight of 1980.82 g/mol. Its IUPAC name is bis(N-[[(1S,3S)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride.

Molecular Properties

Compound Namebis(N-[[(1S,3S)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride
PubChem CID160550370
Molecular FormulaC120H127ClF8N8O7
Molecular Weight1980.82 g/mol
Exact Mass1978.94
IUPAC Namebis(N-[[(1S,3S)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride
SMILESCC[C@@H]1C[C@@H](CN)N(Cc2ccccc2)C1.CC[C@@H]1C[C@@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)N(Cc2ccccc2)C1.CO.CO.Cl.NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.O=C(O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C33H32F2N2O.2C26H26F2N2O.C19H12F2O2.C14H22N2.2CH4O.ClH/c1-2-23-16-32(37(21-23)22-24-6-4-3-5-7-24)20-36-33(38)29-18-27(25-8-12-30(34)13-9-25)17-28(19-29)26-10-14-31(35)15-11-26;2*27-24-7-3-19(4-8-24)21-12-22(20-5-9-25(28)10-6-20)14-23(13-21)26(31)30-16-18-2-1-17(11-18)15-29;20-17-5-1-12(2-6-17)14-9-15(11-16(10-14)19(22)23)13-3-7-18(21)8-4-13;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,36,38);2*3-10,12-14,17-18H,1-2,11,15-16,29H2,(H,30,31);1-11H,(H,22,23);3-7,12,14H,2,8-11,15H2,1H3;2*2H,1H3;1H/t23-,32+;2*17-,18-;;12-,14+;;;/m100.1.../s1
InChIKeyQIBJZLQXGOLOCV-YBGSXVGVSA-N
XLogP25.02
TPSA249.60 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001980.82
LogP ≤ 525.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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

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Related Compounds

N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid
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
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
bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride
CID 158630077
4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride
CID 158966835
cyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride
CID 159178434
N-[[(2S,4S)-4-(aminomethyl)-1-methylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;bis(tert-butyl N-[[(1S,3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]methyl]carbamate);tert-butyl N-[[(3S,5S)-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-3-yl]methyl]carbamate;methane;methanol;hydrochloride
CID 159517314
bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride
CID 160550369
[(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid
CID 160569438
bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-2-[3,5-bis(4-fluorophenyl)phenyl]-2-methylpropanamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;2-[3,5-bis(4-fluorophenyl)phenyl]-2-methylpropanoic acid;tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[2-[3,5-bis(4-fluorophenyl)phenyl]-2-methylpropanoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate;methanol;hydrochloride
CID 161561438
N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid
CID 163560134

Frequently Asked Questions

What is the IUPAC name of bis(N-[[(1S,3S)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride?
The IUPAC name of bis(N-[[(1S,3S)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride (CID 160550370) is bis(N-[[(1S,3S)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride.
What is the SMILES notation for bis(N-[[(1S,3S)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride?
The canonical SMILES for bis(N-[[(1S,3S)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)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(F)cc3)cc(-c3ccc(F)cc3)c2)N(Cc2ccccc2)C1.CO.CO.Cl.NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.O=C(O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of bis(N-[[(1S,3S)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride?
The InChIKey is QIBJZLQXGOLOCV-YBGSXVGVSA-N. The full InChI is InChI=1S/C33H32F2N2O.2C26H26F2N2O.C19H12F2O2.C14H22N2.2CH4O.ClH/c1-2-23-16-32(37(21-23)22-24-6-4-3-5-7-24)20-36-33(38)29-18-27(25-8-12-30(34)13-9-25)17-28(19-29)26-10-14-31(35)15-11-26;2*27-24-7-3-19(4-8-24)21-12-22(20-5-9-25(28)10-6-20)14-23(13-21)26(31)30-16-18-2-1-17(11-18)15-29;20-17-5-1-12(2-6-17)14-9-15(11-16(10-14)19(22)23)13-3-7-18(21)8-4-13;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,36,38);2*3-10,12-14,17-18H,1-2,11,15-16,29H2,(H,30,31);1-11H,(H,22,23);3-7,12,14H,2,8-11,15H2,1H3;2*2H,1H3;1H/t23-,32+;2*17-,18-;;12-,14+;;;/m100.1.../s1.
What are the key properties of bis(N-[[(1S,3S)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride?
bis(N-[[(1S,3S)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride has a molecular weight of 1980.82 g/mol, XLogP of 25.02, 27 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[[(1S,3S)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride is sourced from PubChem (CID 160550370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).