(2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one

C26H29F4N3O2 — CID 93147524

IUPAC(2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)C[C@H]1NC2(CCN(C(=O)c3cccc(F)c3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H29F4N3O2/c1-17(2)13-22-24(35)33(16-18-5-3-7-20(14-18)26(28,29)30)25(31-22)9-11-32(12-10-25)23(34)19-6-4-8-21(27)15-19/h3-8,14-15,17,22,31H,9-13,16H2,1-2H3/t22-/m1/s1
InChIKeySHTDSPYSVMRNLK-JOCHJYFZSA-N
MW491.53 g/mol
LogP4.82
Rot. Bonds5

About (2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one

(2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93147524) has the molecular formula C26H29F4N3O2 and a molecular weight of 491.53 g/mol. Its IUPAC name is (2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93147524
Molecular FormulaC26H29F4N3O2
Molecular Weight491.53 g/mol
Exact Mass491.22
IUPAC Name(2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)C[C@H]1NC2(CCN(C(=O)c3cccc(F)c3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H29F4N3O2/c1-17(2)13-22-24(35)33(16-18-5-3-7-20(14-18)26(28,29)30)25(31-22)9-11-32(12-10-25)23(34)19-6-4-8-21(27)15-19/h3-8,14-15,17,22,31H,9-13,16H2,1-2H3/t22-/m1/s1
InChIKeySHTDSPYSVMRNLK-JOCHJYFZSA-N
XLogP4.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 51070903
(2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478821
8-benzoyl-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823935
(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146333
2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
CID 67166440
(2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146093
(2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146124
4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166436
(2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93145213
(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166062
(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93143579
(2S)-2-benzyl-8-(4-chlorobenzoyl)-4-[(4-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165898

Frequently Asked Questions

What is the IUPAC name of (2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one (CID 93147524) is (2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one is CC(C)C[C@H]1NC2(CCN(C(=O)c3cccc(F)c3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is SHTDSPYSVMRNLK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29F4N3O2/c1-17(2)13-22-24(35)33(16-18-5-3-7-20(14-18)26(28,29)30)25(31-22)9-11-32(12-10-25)23(34)19-6-4-8-21(27)15-19/h3-8,14-15,17,22,31H,9-13,16H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
(2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 491.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93147524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).