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

C27H29F6N3O3 — CID 10144191

IUPAC9-[3,5-bis(trifluoromethyl)benzoyl]-3-[2-(dimethylamino)ethyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCN(C)CCN1CC(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C27H29F6N3O3/c1-34(2)12-13-36-17-22(18-6-4-3-5-7-18)25(39-24(36)38)8-10-35(11-9-25)23(37)19-14-20(26(28,29)30)16-21(15-19)27(31,32)33/h3-7,14-16,22H,8-13,17H2,1-2H3
InChIKeyPAWQNUMQYJHIJB-UHFFFAOYSA-N
MW557.54 g/mol
LogP5.50
Rot. Bonds5

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

9-[3,5-bis(trifluoromethyl)benzoyl]-3-[2-(dimethylamino)ethyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 10144191) has the molecular formula C27H29F6N3O3 and a molecular weight of 557.54 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[2-(dimethylamino)ethyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)benzoyl]-3-[2-(dimethylamino)ethyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID10144191
Molecular FormulaC27H29F6N3O3
Molecular Weight557.54 g/mol
Exact Mass557.21
IUPAC Name9-[3,5-bis(trifluoromethyl)benzoyl]-3-[2-(dimethylamino)ethyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCN(C)CCN1CC(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C27H29F6N3O3/c1-34(2)12-13-36-17-22(18-6-4-3-5-7-18)25(39-24(36)38)8-10-35(11-9-25)23(37)19-14-20(26(28,29)30)16-21(15-19)27(31,32)33/h3-7,14-16,22H,8-13,17H2,1-2H3
InChIKeyPAWQNUMQYJHIJB-UHFFFAOYSA-N
XLogP5.50
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.54
LogP ≤ 55.50
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-[2-(dimethylamino)ethyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[2-(dimethylamino)ethyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 10144191) is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[2-(dimethylamino)ethyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CN(C)CCN1CC(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)OC1=O.
What is the InChIKey of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[2-(dimethylamino)ethyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is PAWQNUMQYJHIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N3O3/c1-34(2)12-13-36-17-22(18-6-4-3-5-7-18)25(39-24(36)38)8-10-35(11-9-25)23(37)19-14-20(26(28,29)30)16-21(15-19)27(31,32)33/h3-7,14-16,22H,8-13,17H2,1-2H3.
What are the key properties of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[2-(dimethylamino)ethyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-[3,5-bis(trifluoromethyl)benzoyl]-3-[2-(dimethylamino)ethyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 557.54 g/mol, XLogP of 5.50, 5 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-[2-(dimethylamino)ethyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 10144191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).