N-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide

C26H30F4N2O — CID 123429202

IUPACN-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
SMILESCC(C)C(C(=O)NC1CCC2CN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@@H]21)c1ccccc1
InChIInChI=1S/C26H30F4N2O/c1-16(2)24(18-6-4-3-5-7-18)25(33)31-23-11-9-19-14-32(15-20(19)23)13-17-8-10-21(22(27)12-17)26(28,29)30/h3-8,10,12,16,19-20,23-24H,9,11,13-15H2,1-2H3,(H,31,33)/t19?,20-,23?,24?/m0/s1
InChIKeyDYRMMCRLIMMOJL-KNIYEHFZSA-N
MW462.53 g/mol
LogP5.61
Rot. Bonds6

About N-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide

N-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide (PubChem CID 123429202) has the molecular formula C26H30F4N2O and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide.

Molecular Properties

Compound NameN-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
PubChem CID123429202
Molecular FormulaC26H30F4N2O
Molecular Weight462.53 g/mol
Exact Mass462.23
IUPAC NameN-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
SMILESCC(C)C(C(=O)NC1CCC2CN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@@H]21)c1ccccc1
InChIInChI=1S/C26H30F4N2O/c1-16(2)24(18-6-4-3-5-7-18)25(33)31-23-11-9-19-14-32(15-20(19)23)13-17-8-10-21(22(27)12-17)26(28,29)30/h3-8,10,12,16,19-20,23-24H,9,11,13-15H2,1-2H3,(H,31,33)/t19?,20-,23?,24?/m0/s1
InChIKeyDYRMMCRLIMMOJL-KNIYEHFZSA-N
XLogP5.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide 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

2,2-dicyclohexyl-N-{(3aS,4S,6aR)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}acetamide
CID 46213054
N-[(3aS,4S,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 46213110
N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclopentyl-2-phenylacetamide
CID 46213365
2,2-diphenyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}acetamide
CID 46213687
2-propyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}pentanamide
CID 66590416
N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide
CID 66590556
N-[(3aS,4S,6aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 66590677
N-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 66590699
3-methyl-2-phenyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}butanamide
CID 66590937
N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}cycloheptanecarboxamide
CID 68413901
(2S)-N-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 145992527
(3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 44531387

Frequently Asked Questions

What is the IUPAC name of N-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
The IUPAC name of N-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide (CID 123429202) is N-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide.
What is the SMILES notation for N-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
The canonical SMILES for N-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide is CC(C)C(C(=O)NC1CCC2CN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@@H]21)c1ccccc1.
What is the InChIKey of N-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
The InChIKey is DYRMMCRLIMMOJL-KNIYEHFZSA-N. The full InChI is InChI=1S/C26H30F4N2O/c1-16(2)24(18-6-4-3-5-7-18)25(33)31-23-11-9-19-14-32(15-20(19)23)13-17-8-10-21(22(27)12-17)26(28,29)30/h3-8,10,12,16,19-20,23-24H,9,11,13-15H2,1-2H3,(H,31,33)/t19?,20-,23?,24?/m0/s1.
What are the key properties of N-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
N-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide has a molecular weight of 462.53 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide is sourced from PubChem (CID 123429202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).