N-[(3aS,4R,6aR)-2-[6,6-bis(4-fluorophenyl)hexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide

C39H54F2N2O — CID 66590191

IUPACN-[(3aS,4R,6aR)-2-[6,6-bis(4-fluorophenyl)hexyl]-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(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C39H54F2N2O/c40-33-20-15-28(16-21-33)35(29-17-22-34(41)23-18-29)14-8-3-9-25-43-26-32-19-24-37(36(32)27-43)42-39(44)38(30-10-4-1-5-11-30)31-12-6-2-7-13-31/h15-18,20-23,30-32,35-38H,1-14,19,24-27H2,(H,42,44)/t32-,36+,37+/m0/s1
InChIKeyBOPBELRGQUQFBO-PCMUHZCQSA-N
MW604.87 g/mol
LogP9.26
Rot. Bonds12

About N-[(3aS,4R,6aR)-2-[6,6-bis(4-fluorophenyl)hexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide

N-[(3aS,4R,6aR)-2-[6,6-bis(4-fluorophenyl)hexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (PubChem CID 66590191) has the molecular formula C39H54F2N2O and a molecular weight of 604.87 g/mol. Its IUPAC name is N-[(3aS,4R,6aR)-2-[6,6-bis(4-fluorophenyl)hexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide.

Molecular Properties

Compound NameN-[(3aS,4R,6aR)-2-[6,6-bis(4-fluorophenyl)hexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
PubChem CID66590191
Molecular FormulaC39H54F2N2O
Molecular Weight604.87 g/mol
Exact Mass604.42
IUPAC NameN-[(3aS,4R,6aR)-2-[6,6-bis(4-fluorophenyl)hexyl]-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(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C39H54F2N2O/c40-33-20-15-28(16-21-33)35(29-17-22-34(41)23-18-29)14-8-3-9-25-43-26-32-19-24-37(36(32)27-43)42-39(44)38(30-10-4-1-5-11-30)31-12-6-2-7-13-31/h15-18,20-23,30-32,35-38H,1-14,19,24-27H2,(H,42,44)/t32-,36+,37+/m0/s1
InChIKeyBOPBELRGQUQFBO-PCMUHZCQSA-N
XLogP9.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.87
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3aS,4R,6aR)-2-[6,6-bis(4-fluorophenyl)hexyl]-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,4R,6aR)-2-[6,6-bis(4-fluorophenyl)hexyl]-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-[6,6-bis(4-fluorophenyl)hexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (CID 66590191) is N-[(3aS,4R,6aR)-2-[6,6-bis(4-fluorophenyl)hexyl]-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-[6,6-bis(4-fluorophenyl)hexyl]-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-[6,6-bis(4-fluorophenyl)hexyl]-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(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]21)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N-[(3aS,4R,6aR)-2-[6,6-bis(4-fluorophenyl)hexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The InChIKey is BOPBELRGQUQFBO-PCMUHZCQSA-N. The full InChI is InChI=1S/C39H54F2N2O/c40-33-20-15-28(16-21-33)35(29-17-22-34(41)23-18-29)14-8-3-9-25-43-26-32-19-24-37(36(32)27-43)42-39(44)38(30-10-4-1-5-11-30)31-12-6-2-7-13-31/h15-18,20-23,30-32,35-38H,1-14,19,24-27H2,(H,42,44)/t32-,36+,37+/m0/s1.
What are the key properties of N-[(3aS,4R,6aR)-2-[6,6-bis(4-fluorophenyl)hexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
N-[(3aS,4R,6aR)-2-[6,6-bis(4-fluorophenyl)hexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide has a molecular weight of 604.87 g/mol, XLogP of 9.26, 12 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-[6,6-bis(4-fluorophenyl)hexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide is sourced from PubChem (CID 66590191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).