2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide

C33H40F6N2O2 — CID 10393962

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide (PubChem CID 10393962) has the molecular formula C33H40F6N2O2 and a molecular weight of 610.68 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide
• PubChem CID: 10393962
• Molecular Formula: C33H40F6N2O2
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.30
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide
• SMILES: CC(C(=O)NC1(c2ccccc2)CCC(N2CCC3(CC2)CCC(C)(C)O3)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H40F6N2O2/c1-22(23-19-25(32(34,35)36)21-26(20-23)33(37,38)39)28(42)40-31(24-7-5-4-6-8-24)11-9-27(10-12-31)41-17-15-30(16-18-41)14-13-29(2,3)43-30/h4-8,19-22,27H,9-18H2,1-3H3,(H,40,42)
• InChIKey: YFGXBMYNVZFVNN-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide (CID 10393962) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide is CC(C(=O)NC1(c2ccccc2)CCC(N2CCC3(CC2)CCC(C)(C)O3)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide?

The InChIKey is YFGXBMYNVZFVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F6N2O2/c1-22(23-19-25(32(34,35)36)21-26(20-23)33(37,38)39)28(42)40-31(24-7-5-4-6-8-24)11-9-27(10-12-31)41-17-15-30(16-18-41)14-13-29(2,3)43-30/h4-8,19-22,27H,9-18H2,1-3H3,(H,40,42).

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide has a molecular weight of 610.68 g/mol, XLogP of 8.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide is sourced from PubChem (CID 10393962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).