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

C29H43FN2O3S — CID 66590265

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

N-[(3aS,4S,6aR)-2-[2-(4-fluorophenyl)ethylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (PubChem CID 66590265) has the molecular formula C29H43FN2O3S and a molecular weight of 518.74 g/mol. Its IUPAC name is N-[(3aS,4S,6aR)-2-[2-(4-fluorophenyl)ethylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,6aR)-2-[2-(4-fluorophenyl)ethylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
• PubChem CID: 66590265
• Molecular Formula: C29H43FN2O3S
• Molecular Weight: 518.74 g/mol
• Exact Mass: 518.30
• IUPAC Name: N-[(3aS,4S,6aR)-2-[2-(4-fluorophenyl)ethylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
• SMILES: O=C(N[C@H]1CC[C@H]2CN(S(=O)(=O)CCc3ccc(F)cc3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C29H43FN2O3S/c30-25-14-11-21(12-15-25)17-18-36(34,35)32-19-24-13-16-27(26(24)20-32)31-29(33)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h11-12,14-15,22-24,26-28H,1-10,13,16-20H2,(H,31,33)/t24-,26+,27-/m0/s1
• InChIKey: RTNCXFPFRIMCAT-OIKPOIBNSA-N
• XLogP: 5.30
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.74
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,6aR)-2-[2-(4-fluorophenyl)ethylsulfonyl]-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-[2-(4-fluorophenyl)ethylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (CID 66590265) is N-[(3aS,4S,6aR)-2-[2-(4-fluorophenyl)ethylsulfonyl]-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-[2-(4-fluorophenyl)ethylsulfonyl]-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-[2-(4-fluorophenyl)ethylsulfonyl]-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(S(=O)(=O)CCc3ccc(F)cc3)C[C@H]21)C(C1CCCCC1)C1CCCCC1.

What is the InChIKey of N-[(3aS,4S,6aR)-2-[2-(4-fluorophenyl)ethylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?

The InChIKey is RTNCXFPFRIMCAT-OIKPOIBNSA-N. The full InChI is InChI=1S/C29H43FN2O3S/c30-25-14-11-21(12-15-25)17-18-36(34,35)32-19-24-13-16-27(26(24)20-32)31-29(33)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h11-12,14-15,22-24,26-28H,1-10,13,16-20H2,(H,31,33)/t24-,26+,27-/m0/s1.

What are the key properties of N-[(3aS,4S,6aR)-2-[2-(4-fluorophenyl)ethylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?

N-[(3aS,4S,6aR)-2-[2-(4-fluorophenyl)ethylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide has a molecular weight of 518.74 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,6aR)-2-[2-(4-fluorophenyl)ethylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide is sourced from PubChem (CID 66590265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).