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

C29H40F4N2O — CID 66590240

IUPACN-[(3aS,4S,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
SMILESO=C(N[C@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H40F4N2O/c30-25-15-19(11-13-24(25)29(31,32)33)16-35-17-22-12-14-26(23(22)18-35)34-28(36)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h11,13,15,20-23,26-27H,1-10,12,14,16-18H2,(H,34,36)/t22-,23+,26-/m0/s1
InChIKeyXZUYECFDGNEBCF-ZEVJAHDQSA-N
MW508.64 g/mol
LogP6.95
Rot. Bonds6

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

N-[(3aS,4S,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (PubChem CID 66590240) has the molecular formula C29H40F4N2O and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[(3aS,4S,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide.

Molecular Properties

Compound NameN-[(3aS,4S,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
PubChem CID66590240
Molecular FormulaC29H40F4N2O
Molecular Weight508.64 g/mol
Exact Mass508.31
IUPAC NameN-[(3aS,4S,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
SMILESO=C(N[C@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H40F4N2O/c30-25-15-19(11-13-24(25)29(31,32)33)16-35-17-22-12-14-26(23(22)18-35)34-28(36)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h11,13,15,20-23,26-27H,1-10,12,14,16-18H2,(H,34,36)/t22-,23+,26-/m0/s1
InChIKeyXZUYECFDGNEBCF-ZEVJAHDQSA-N
XLogP6.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The IUPAC name of N-[(3aS,4S,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (CID 66590240) is N-[(3aS,4S,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide.
What is the SMILES notation for N-[(3aS,4S,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The canonical SMILES for N-[(3aS,4S,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide is O=C(N[C@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N-[(3aS,4S,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The InChIKey is XZUYECFDGNEBCF-ZEVJAHDQSA-N. The full InChI is InChI=1S/C29H40F4N2O/c30-25-15-19(11-13-24(25)29(31,32)33)16-35-17-22-12-14-26(23(22)18-35)34-28(36)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h11,13,15,20-23,26-27H,1-10,12,14,16-18H2,(H,34,36)/t22-,23+,26-/m0/s1.
What are the key properties of N-[(3aS,4S,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
N-[(3aS,4S,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide has a molecular weight of 508.64 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide is sourced from PubChem (CID 66590240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).