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

C23H19ClF6N2O3 — CID 10164978

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

9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-chlorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 10164978) has the molecular formula C23H19ClF6N2O3 and a molecular weight of 520.86 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-chlorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-chlorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 10164978
• Molecular Formula: C23H19ClF6N2O3
• Molecular Weight: 520.86 g/mol
• Exact Mass: 520.10
• IUPAC Name: 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-chlorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• SMILES: O=C1NCC(c2cccc(Cl)c2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1
• InChI: InChI=1S/C23H19ClF6N2O3/c24-17-3-1-2-13(10-17)18-12-31-20(34)35-21(18)4-6-32(7-5-21)19(33)14-8-15(22(25,26)27)11-16(9-14)23(28,29)30/h1-3,8-11,18H,4-7,12H2,(H,31,34)
• InChIKey: SEAFPVXMSCTQLM-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.86
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-chlorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 10164978) is 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-chlorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

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

The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-chlorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is O=C1NCC(c2cccc(Cl)c2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1.

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

The InChIKey is SEAFPVXMSCTQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF6N2O3/c24-17-3-1-2-13(10-17)18-12-31-20(34)35-21(18)4-6-32(7-5-21)19(33)14-8-15(22(25,26)27)11-16(9-14)23(28,29)30/h1-3,8-11,18H,4-7,12H2,(H,31,34).

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

9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-chlorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 520.86 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-chlorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 10164978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).