9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(3-hydroxypyrrolidin-1-yl)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C30H33F6N3O4 — CID 10167873

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

9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(3-hydroxypyrrolidin-1-yl)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 10167873) has the molecular formula C30H33F6N3O4 and a molecular weight of 613.60 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(3-hydroxypyrrolidin-1-yl)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(3-hydroxypyrrolidin-1-yl)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 10167873
• Molecular Formula: C30H33F6N3O4
• Molecular Weight: 613.60 g/mol
• Exact Mass: 613.24
• IUPAC Name: 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(3-hydroxypyrrolidin-1-yl)propyl]-5-phenyl-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(c2ccccc2)CN1CCCN1CCC(O)C1
• InChI: InChI=1S/C30H33F6N3O4/c31-29(32,33)22-15-21(16-23(17-22)30(34,35)36)26(41)38-13-8-28(9-14-38)25(20-5-2-1-3-6-20)19-39(27(42)43-28)11-4-10-37-12-7-24(40)18-37/h1-3,5-6,15-17,24-25,40H,4,7-14,18-19H2
• InChIKey: YUONGZINJMHEPL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(3-hydroxypyrrolidin-1-yl)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 10167873) is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(3-hydroxypyrrolidin-1-yl)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

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

The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(3-hydroxypyrrolidin-1-yl)propyl]-5-phenyl-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(c2ccccc2)CN1CCCN1CCC(O)C1.

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

The InChIKey is YUONGZINJMHEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N3O4/c31-29(32,33)22-15-21(16-23(17-22)30(34,35)36)26(41)38-13-8-28(9-14-38)25(20-5-2-1-3-6-20)19-39(27(42)43-28)11-4-10-37-12-7-24(40)18-37/h1-3,5-6,15-17,24-25,40H,4,7-14,18-19H2.

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

9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(3-hydroxypyrrolidin-1-yl)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 613.60 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(3-hydroxypyrrolidin-1-yl)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 10167873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).