9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C25H20F10N2O3 — CID 18179598

About 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 18179598) has the molecular formula C25H20F10N2O3 and a molecular weight of 586.43 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 18179598
• Molecular Formula: C25H20F10N2O3
• Molecular Weight: 586.43 g/mol
• Exact Mass: 586.13
• IUPAC Name: 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• SMILES: O=C1OC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C(c2ccc(F)c(F)c2)CN1CC(F)F
• InChI: InChI=1S/C25H20F10N2O3/c26-18-2-1-13(9-19(18)27)17-11-37(12-20(28)29)22(39)40-23(17)3-5-36(6-4-23)21(38)14-7-15(24(30,31)32)10-16(8-14)25(33,34)35/h1-2,7-10,17,20H,3-6,11-12H2
• InChIKey: UTPIYMQKWXWCIL-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.43
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 18179598) is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

What is the SMILES notation for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is O=C1OC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C(c2ccc(F)c(F)c2)CN1CC(F)F.

What is the InChIKey of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The InChIKey is UTPIYMQKWXWCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F10N2O3/c26-18-2-1-13(9-19(18)27)17-11-37(12-20(28)29)22(39)40-23(17)3-5-36(6-4-23)21(38)14-7-15(24(30,31)32)10-16(8-14)25(33,34)35/h1-2,7-10,17,20H,3-6,11-12H2.

What are the key properties of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 586.43 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 18179598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).