5-butyl-9-[1-(2-chloro-3,6-difluorobenzoyl)piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C33H45ClF5N3O5 — CID 159315630

About 5-butyl-9-[1-(2-chloro-3,6-difluorobenzoyl)piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

5-butyl-9-[1-(2-chloro-3,6-difluorobenzoyl)piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 159315630) has the molecular formula C33H45ClF5N3O5 and a molecular weight of 694.18 g/mol. Its IUPAC name is 5-butyl-9-[1-(2-chloro-3,6-difluorobenzoyl)piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-butyl-9-[1-(2-chloro-3,6-difluorobenzoyl)piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 159315630
• Molecular Formula: C33H45ClF5N3O5
• Molecular Weight: 694.18 g/mol
• Exact Mass: 693.30
• IUPAC Name: 5-butyl-9-[1-(2-chloro-3,6-difluorobenzoyl)piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(F)ccc(F)c3Cl)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H44ClF2N3O3.C2HF3O2/c1-2-3-9-23-21-37(20-22-7-5-4-6-8-22)30(39)40-31(23)14-18-35(19-15-31)24-12-16-36(17-13-24)29(38)27-25(33)10-11-26(34)28(27)32;3-2(4,5)1(6)7/h10-11,22-24H,2-9,12-21H2,1H3;(H,6,7)
• InChIKey: LDCGSCCBMJDQSU-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.18
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-butyl-9-[1-(2-chloro-3,6-difluorobenzoyl)piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 159315630) is 5-butyl-9-[1-(2-chloro-3,6-difluorobenzoyl)piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-butyl-9-[1-(2-chloro-3,6-difluorobenzoyl)piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(F)ccc(F)c3Cl)CC1)CC2.O=C(O)C(F)(F)F.

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

The InChIKey is LDCGSCCBMJDQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClF2N3O3.C2HF3O2/c1-2-3-9-23-21-37(20-22-7-5-4-6-8-22)30(39)40-31(23)14-18-35(19-15-31)24-12-16-36(17-13-24)29(38)27-25(33)10-11-26(34)28(27)32;3-2(4,5)1(6)7/h10-11,22-24H,2-9,12-21H2,1H3;(H,6,7).

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

5-butyl-9-[1-(2-chloro-3,6-difluorobenzoyl)piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 694.18 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-9-[1-(2-chloro-3,6-difluorobenzoyl)piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159315630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).