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

C24H22F6N2O4 — CID 87763679

IUPAC(5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCOc1cccc([C@H]2CNC(=O)OC23CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC3)c1
InChIInChI=1S/C24H22F6N2O4/c1-35-18-4-2-3-14(11-18)19-13-31-21(34)36-22(19)5-7-32(8-6-22)20(33)15-9-16(23(25,26)27)12-17(10-15)24(28,29)30/h2-4,9-12,19H,5-8,13H2,1H3,(H,31,34)/t19-/m1/s1
InChIKeyFHSSJNHSAYDJHV-LJQANCHMSA-N
MW516.44 g/mol
LogP5.23
Rot. Bonds3

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

(5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 87763679) has the molecular formula C24H22F6N2O4 and a molecular weight of 516.44 g/mol. Its IUPAC name is (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID87763679
Molecular FormulaC24H22F6N2O4
Molecular Weight516.44 g/mol
Exact Mass516.15
IUPAC Name(5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCOc1cccc([C@H]2CNC(=O)OC23CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC3)c1
InChIInChI=1S/C24H22F6N2O4/c1-35-18-4-2-3-14(11-18)19-13-31-21(34)36-22(19)5-7-32(8-6-22)20(33)15-9-16(23(25,26)27)12-17(10-15)24(28,29)30/h2-4,9-12,19H,5-8,13H2,1H3,(H,31,34)/t19-/m1/s1
InChIKeyFHSSJNHSAYDJHV-LJQANCHMSA-N
XLogP5.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 60591755
9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 10210259
9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 10303456
9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-morpholin-4-ylethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 10232377
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione
CID 87854094
(5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 87764001
(8R)-8-(3-methoxyphenyl)-6-azaspiro[3.4]octan-5-one
CID 125450834
8-(3-methoxybenzoyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 27421170
1-[3,5-bis(trifluoromethyl)benzoyl]-4-[[4-(4-methoxyphenyl)benzoyl]amino]piperidine-4-carboxamide
CID 177072958
(3-methoxyphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 4080267
3-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-5-(trifluoromethyl)-1H-pyridin-2-one
CID 167926537

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 87763679) is (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is COc1cccc([C@H]2CNC(=O)OC23CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC3)c1.
What is the InChIKey of (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is FHSSJNHSAYDJHV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22F6N2O4/c1-35-18-4-2-3-14(11-18)19-13-31-21(34)36-22(19)5-7-32(8-6-22)20(33)15-9-16(23(25,26)27)12-17(10-15)24(28,29)30/h2-4,9-12,19H,5-8,13H2,1H3,(H,31,34)/t19-/m1/s1.
What are the key properties of (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
(5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 516.44 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 87763679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).