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

C29H31F6N3O3 — CID 10121063

IUPAC9-[3,5-bis(trifluoromethyl)benzoyl]-3-(1-methylpiperidin-4-yl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCN1CCC(N2CC(c3ccccc3)C3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)OC2=O)CC1
InChIInChI=1S/C29H31F6N3O3/c1-36-11-7-23(8-12-36)38-18-24(19-5-3-2-4-6-19)27(41-26(38)40)9-13-37(14-10-27)25(39)20-15-21(28(30,31)32)17-22(16-20)29(33,34)35/h2-6,15-17,23-24H,7-14,18H2,1H3
InChIKeyZECJUCGRCJUNIL-UHFFFAOYSA-N
MW583.57 g/mol
LogP6.03
Rot. Bonds3

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

9-[3,5-bis(trifluoromethyl)benzoyl]-3-(1-methylpiperidin-4-yl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 10121063) has the molecular formula C29H31F6N3O3 and a molecular weight of 583.57 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(1-methylpiperidin-4-yl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)benzoyl]-3-(1-methylpiperidin-4-yl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID10121063
Molecular FormulaC29H31F6N3O3
Molecular Weight583.57 g/mol
Exact Mass583.23
IUPAC Name9-[3,5-bis(trifluoromethyl)benzoyl]-3-(1-methylpiperidin-4-yl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCN1CCC(N2CC(c3ccccc3)C3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)OC2=O)CC1
InChIInChI=1S/C29H31F6N3O3/c1-36-11-7-23(8-12-36)38-18-24(19-5-3-2-4-6-19)27(41-26(38)40)9-13-37(14-10-27)25(39)20-15-21(28(30,31)32)17-22(16-20)29(33,34)35/h2-6,15-17,23-24H,7-14,18H2,1H3
InChIKeyZECJUCGRCJUNIL-UHFFFAOYSA-N
XLogP6.03
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.57
LogP ≤ 56.03
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]-3-(1-methylpiperidin-4-yl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(1-methylpiperidin-4-yl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 10121063) is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(1-methylpiperidin-4-yl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CN1CCC(N2CC(c3ccccc3)C3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)OC2=O)CC1.
What is the InChIKey of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(1-methylpiperidin-4-yl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is ZECJUCGRCJUNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N3O3/c1-36-11-7-23(8-12-36)38-18-24(19-5-3-2-4-6-19)27(41-26(38)40)9-13-37(14-10-27)25(39)20-15-21(28(30,31)32)17-22(16-20)29(33,34)35/h2-6,15-17,23-24H,7-14,18H2,1H3.
What are the key properties of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(1-methylpiperidin-4-yl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-[3,5-bis(trifluoromethyl)benzoyl]-3-(1-methylpiperidin-4-yl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 583.57 g/mol, XLogP of 6.03, 3 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]-3-(1-methylpiperidin-4-yl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 10121063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).