1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one

C30H31Cl2F3N2O2 — CID 66621816

About 1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one

1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 66621816) has the molecular formula C30H31Cl2F3N2O2 and a molecular weight of 579.49 g/mol. Its IUPAC name is 1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one
• PubChem CID: 66621816
• Molecular Formula: C30H31Cl2F3N2O2
• Molecular Weight: 579.49 g/mol
• Exact Mass: 578.17
• IUPAC Name: 1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one
• SMILES: O=C(c1ccc(-c2cc(Cl)c(CC3CCN([C@H]4CC=CCC4)C3=O)c(Cl)c2)cc1)N1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C30H31Cl2F3N2O2/c31-26-17-22(18-27(32)25(26)16-21-10-15-37(29(21)39)24-4-2-1-3-5-24)19-6-8-20(9-7-19)28(38)36-13-11-23(12-14-36)30(33,34)35/h1-2,6-9,17-18,21,23-24H,3-5,10-16H2/t21?,24-/m0/s1
• InChIKey: PUIPNGPLURLFDK-FHZUCYEKSA-N
• XLogP: 7.57
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.49
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one?

The IUPAC name of 1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one (CID 66621816) is 1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one?

The canonical SMILES for 1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one is O=C(c1ccc(-c2cc(Cl)c(CC3CCN([C@H]4CC=CCC4)C3=O)c(Cl)c2)cc1)N1CCC(C(F)(F)F)CC1.

What is the InChIKey of 1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one?

The InChIKey is PUIPNGPLURLFDK-FHZUCYEKSA-N. The full InChI is InChI=1S/C30H31Cl2F3N2O2/c31-26-17-22(18-27(32)25(26)16-21-10-15-37(29(21)39)24-4-2-1-3-5-24)19-6-8-20(9-7-19)28(38)36-13-11-23(12-14-36)30(33,34)35/h1-2,6-9,17-18,21,23-24H,3-5,10-16H2/t21?,24-/m0/s1.

What are the key properties of 1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one?

1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 579.49 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 66621816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).