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

C122H143ClF8N10O12 — CID 159517314

IUPACN-[[(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
SMILESC.CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.CN1C[C@H](CN)C[C@H]1CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1.CN1C[C@H](CNC(=O)OC(C)(C)C)C[C@H]1CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1.CO.CO.Cl
InChIInChI=1S/C31H35F2N3O3.2C31H34F2N2O3.C26H27F2N3O.2CH4O.CH4.ClH/c1-31(2,3)39-30(38)35-17-20-13-28(36(4)19-20)18-34-29(37)25-15-23(21-5-9-26(32)10-6-21)14-24(16-25)22-7-11-27(33)12-8-22;2*1-31(2,3)38-30(37)35-19-21-5-4-20(14-21)18-34-29(36)26-16-24(22-6-10-27(32)11-7-22)15-25(17-26)23-8-12-28(33)13-9-23;1-31-16-17(14-29)10-25(31)15-30-26(32)22-12-20(18-2-6-23(27)7-3-18)11-21(13-22)19-4-8-24(28)9-5-19;2*1-2;;/h5-12,14-16,20,28H,13,17-19H2,1-4H3,(H,34,37)(H,35,38);2*6-13,15-17,20-21H,4-5,14,18-19H2,1-3H3,(H,34,36)(H,35,37);2-9,11-13,17,25H,10,14-16,29H2,1H3,(H,30,32);2*2H,1H3;1H4;1H/t20-,28-;2*20-,21-;17-,25-;;;;/m0000..../s1
InChIKeyIKVSEYWBRQJUHW-FNGOJMNLSA-N
MW2128.98 g/mol
LogP24.40
Rot. Bonds27

About 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

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 (PubChem CID 159517314) has the molecular formula C122H143ClF8N10O12 and a molecular weight of 2128.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID159517314
Molecular FormulaC122H143ClF8N10O12
Molecular Weight2128.98 g/mol
Exact Mass2127.04
IUPAC NameN-[[(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
SMILESC.CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.CN1C[C@H](CN)C[C@H]1CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1.CN1C[C@H](CNC(=O)OC(C)(C)C)C[C@H]1CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1.CO.CO.Cl
InChIInChI=1S/C31H35F2N3O3.2C31H34F2N2O3.C26H27F2N3O.2CH4O.CH4.ClH/c1-31(2,3)39-30(38)35-17-20-13-28(36(4)19-20)18-34-29(37)25-15-23(21-5-9-26(32)10-6-21)14-24(16-25)22-7-11-27(33)12-8-22;2*1-31(2,3)38-30(37)35-19-21-5-4-20(14-21)18-34-29(36)26-16-24(22-6-10-27(32)11-7-22)15-25(17-26)23-8-12-28(33)13-9-23;1-31-16-17(14-29)10-25(31)15-30-26(32)22-12-20(18-2-6-23(27)7-3-18)11-21(13-22)19-4-8-24(28)9-5-19;2*1-2;;/h5-12,14-16,20,28H,13,17-19H2,1-4H3,(H,34,37)(H,35,38);2*6-13,15-17,20-21H,4-5,14,18-19H2,1-3H3,(H,34,36)(H,35,37);2-9,11-13,17,25H,10,14-16,29H2,1H3,(H,30,32);2*2H,1H3;1H4;1H/t20-,28-;2*20-,21-;17-,25-;;;;/m0000..../s1
InChIKeyIKVSEYWBRQJUHW-FNGOJMNLSA-N
XLogP24.40
TPSA304.35 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002128.98
LogP ≤ 524.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 90254735
tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 142426192
tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[3,5-bis[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 142426203
tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate
CID 154031831
[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl-methylcarbamic acid
CID 156337895
tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 156353971
tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 156679239
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
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
N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 159286230
N-[(3R)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 159286231
tert-butyl (3R)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 159818702

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.CN1C[C@H](CN)C[C@H]1CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1.CN1C[C@H](CNC(=O)OC(C)(C)C)C[C@H]1CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1.CO.CO.Cl.
What is the InChIKey of 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?
The InChIKey is IKVSEYWBRQJUHW-FNGOJMNLSA-N. The full InChI is InChI=1S/C31H35F2N3O3.2C31H34F2N2O3.C26H27F2N3O.2CH4O.CH4.ClH/c1-31(2,3)39-30(38)35-17-20-13-28(36(4)19-20)18-34-29(37)25-15-23(21-5-9-26(32)10-6-21)14-24(16-25)22-7-11-27(33)12-8-22;2*1-31(2,3)38-30(37)35-19-21-5-4-20(14-21)18-34-29(36)26-16-24(22-6-10-27(32)11-7-22)15-25(17-26)23-8-12-28(33)13-9-23;1-31-16-17(14-29)10-25(31)15-30-26(32)22-12-20(18-2-6-23(27)7-3-18)11-21(13-22)19-4-8-24(28)9-5-19;2*1-2;;/h5-12,14-16,20,28H,13,17-19H2,1-4H3,(H,34,37)(H,35,38);2*6-13,15-17,20-21H,4-5,14,18-19H2,1-3H3,(H,34,36)(H,35,37);2-9,11-13,17,25H,10,14-16,29H2,1H3,(H,30,32);2*2H,1H3;1H4;1H/t20-,28-;2*20-,21-;17-,25-;;;;/m0000..../s1.
What are the key properties of 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?
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 has a molecular weight of 2128.98 g/mol, XLogP of 24.40, 27 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159517314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).