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

C30H33F6N3O3 — CID 10304086

IUPAC9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C(c2ccccc2)CN1CCCN1CCCC1
InChIInChI=1S/C30H33F6N3O3/c31-29(32,33)23-17-22(18-24(19-23)30(34,35)36)26(40)38-15-9-28(10-16-38)25(21-7-2-1-3-8-21)20-39(27(41)42-28)14-6-13-37-11-4-5-12-37/h1-3,7-8,17-19,25H,4-6,9-16,20H2
InChIKeyFDQWYVXLBAATDZ-UHFFFAOYSA-N
MW597.60 g/mol
LogP6.42
Rot. Bonds6

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

9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 10304086) has the molecular formula C30H33F6N3O3 and a molecular weight of 597.60 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID10304086
Molecular FormulaC30H33F6N3O3
Molecular Weight597.60 g/mol
Exact Mass597.24
IUPAC Name9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C(c2ccccc2)CN1CCCN1CCCC1
InChIInChI=1S/C30H33F6N3O3/c31-29(32,33)23-17-22(18-24(19-23)30(34,35)36)26(40)38-15-9-28(10-16-38)25(21-7-2-1-3-8-21)20-39(27(41)42-28)14-6-13-37-11-4-5-12-37/h1-3,7-8,17-19,25H,4-6,9-16,20H2
InChIKeyFDQWYVXLBAATDZ-UHFFFAOYSA-N
XLogP6.42
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.60
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 10304086) is 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-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)CN1CCCN1CCCC1.
What is the InChIKey of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is FDQWYVXLBAATDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N3O3/c31-29(32,33)23-17-22(18-24(19-23)30(34,35)36)26(40)38-15-9-28(10-16-38)25(21-7-2-1-3-8-21)20-39(27(41)42-28)14-6-13-37-11-4-5-12-37/h1-3,7-8,17-19,25H,4-6,9-16,20H2.
What are the key properties of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 597.60 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 10304086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).