5-butyl-9-[1-[3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C32H44ClF4N3O3 — CID 90719802

About 5-butyl-9-[1-[3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

5-butyl-9-[1-[3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 90719802) has the molecular formula C32H44ClF4N3O3 and a molecular weight of 630.17 g/mol. Its IUPAC name is 5-butyl-9-[1-[3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 5-butyl-9-[1-[3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 90719802
• Molecular Formula: C32H44ClF4N3O3
• Molecular Weight: 630.17 g/mol
• Exact Mass: 629.30
• IUPAC Name: 5-butyl-9-[1-[3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• SMILES: CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C(F)(F)F)ccc(Cl)c3F)CC1)CC2
• InChI: InChI=1S/C32H44ClF4N3O3/c1-2-3-9-23-21-40(20-22-7-5-4-6-8-22)30(42)43-31(23)14-18-38(19-15-31)24-12-16-39(17-13-24)29(41)27-25(32(35,36)37)10-11-26(33)28(27)34/h10-11,22-24H,2-9,12-21H2,1H3
• InChIKey: QYZGKTNAJOFANN-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.17
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-butyl-9-[1-[3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The IUPAC name of 5-butyl-9-[1-[3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 90719802) is 5-butyl-9-[1-[3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

What is the SMILES notation for 5-butyl-9-[1-[3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The canonical SMILES for 5-butyl-9-[1-[3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C(F)(F)F)ccc(Cl)c3F)CC1)CC2.

What is the InChIKey of 5-butyl-9-[1-[3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The InChIKey is QYZGKTNAJOFANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClF4N3O3/c1-2-3-9-23-21-40(20-22-7-5-4-6-8-22)30(42)43-31(23)14-18-38(19-15-31)24-12-16-39(17-13-24)29(41)27-25(32(35,36)37)10-11-26(33)28(27)34/h10-11,22-24H,2-9,12-21H2,1H3.

What are the key properties of 5-butyl-9-[1-[3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

5-butyl-9-[1-[3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 630.17 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-9-[1-[3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 90719802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).