N-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide

C27H30Cl2F4N4O2 — CID 46208502

IUPACN-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(CC(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)C1
InChIInChI=1S/C27H30Cl2F4N4O2/c1-16(38)34-19-7-8-36(12-19)15-26(39)37-13-20(18-4-6-22(28)23(29)10-18)25(14-37)35(2)11-17-3-5-21(24(30)9-17)27(31,32)33/h3-6,9-10,19-20,25H,7-8,11-15H2,1-2H3,(H,34,38)/t19-,20-,25+/m1/s1
InChIKeyLOEYJQVSWZPNBQ-FHAGJXEFSA-N
MW589.46 g/mol
LogP4.79
Rot. Bonds7

About N-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide (PubChem CID 46208502) has the molecular formula C27H30Cl2F4N4O2 and a molecular weight of 589.46 g/mol. Its IUPAC name is N-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide
PubChem CID46208502
Molecular FormulaC27H30Cl2F4N4O2
Molecular Weight589.46 g/mol
Exact Mass588.17
IUPAC NameN-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(CC(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)C1
InChIInChI=1S/C27H30Cl2F4N4O2/c1-16(38)34-19-7-8-36(12-19)15-26(39)37-13-20(18-4-6-22(28)23(29)10-18)25(14-37)35(2)11-17-3-5-21(24(30)9-17)27(31,32)33/h3-6,9-10,19-20,25H,7-8,11-15H2,1-2H3,(H,34,38)/t19-,20-,25+/m1/s1
InChIKeyLOEYJQVSWZPNBQ-FHAGJXEFSA-N
XLogP4.79
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide 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

(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide
CID 44534197
H-D-Phe(4-CF3)-Phe(3,4-diCl)-Unk
CID 71185666
(2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide
CID 71186174
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide
CID 71185662
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 10174068
(2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 10299989
N-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide
CID 23567613
5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 45280741
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 46207477
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone
CID 46207478
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethylamino]ethanone
CID 46207481
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone
CID 46207482

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide (CID 46208502) is N-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(CC(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)C1.
What is the InChIKey of N-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide?
The InChIKey is LOEYJQVSWZPNBQ-FHAGJXEFSA-N. The full InChI is InChI=1S/C27H30Cl2F4N4O2/c1-16(38)34-19-7-8-36(12-19)15-26(39)37-13-20(18-4-6-22(28)23(29)10-18)25(14-37)35(2)11-17-3-5-21(24(30)9-17)27(31,32)33/h3-6,9-10,19-20,25H,7-8,11-15H2,1-2H3,(H,34,38)/t19-,20-,25+/m1/s1.
What are the key properties of N-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide has a molecular weight of 589.46 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 46208502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).