N-[(3aS,4R,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 66590306

IUPACN-[(3aS,4R,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-PPJWLVRDSA-N
MW508.64 g/mol
LogP6.95
Rot. Bonds6

About N-[(3aS,4R,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,4R,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 66590306) has the molecular formula C29H40F4N2O and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[(3aS,4R,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,4R,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 CID66590306
Molecular FormulaC29H40F4N2O
Molecular Weight508.64 g/mol
Exact Mass508.31
IUPAC NameN-[(3aS,4R,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-PPJWLVRDSA-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,4R,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

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Related Compounds

Rac-8-[1-(4-fluoro-phenyl)-cyclohexyl]-4-(4-trifluoromethyl-phenyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 11202309
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
N-[(1S)-3-[(3aS,6aR)-5-(cyclohexanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]cyclopentanecarboxamide
CID 49862358

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,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,4R,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 66590306) is N-[(3aS,4R,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,4R,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,4R,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,4R,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-PPJWLVRDSA-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,4R,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,4R,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,4R,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 66590306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).