(2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one

C25H34F3N3O2 — CID 93146093

IUPAC(2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@H](C)[C@H]1NC2(CCN(C(=O)C3CCCC3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H34F3N3O2/c1-3-17(2)21-23(33)31(16-18-7-6-10-20(15-18)25(26,27)28)24(29-21)11-13-30(14-12-24)22(32)19-8-4-5-9-19/h6-7,10,15,17,19,21,29H,3-5,8-9,11-14,16H2,1-2H3/t17-,21+/m0/s1
InChIKeyQKOMFRMZZDVBQV-LAUBAEHRSA-N
MW465.56 g/mol
LogP4.56
Rot. Bonds5

About (2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one

(2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93146093) has the molecular formula C25H34F3N3O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is (2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93146093
Molecular FormulaC25H34F3N3O2
Molecular Weight465.56 g/mol
Exact Mass465.26
IUPAC Name(2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@H](C)[C@H]1NC2(CCN(C(=O)C3CCCC3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H34F3N3O2/c1-3-17(2)21-23(33)31(16-18-7-6-10-20(15-18)25(26,27)28)24(29-21)11-13-30(14-12-24)22(32)19-8-4-5-9-19/h6-7,10,15,17,19,21,29H,3-5,8-9,11-14,16H2,1-2H3/t17-,21+/m0/s1
InChIKeyQKOMFRMZZDVBQV-LAUBAEHRSA-N
XLogP4.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one with MolForge

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Related Compounds

(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
(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
8-benzoyl-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823935
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
(4,4-difluoropiperidin-1-yl)-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 163354854
(2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93147524
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
(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 42593464
pyrrolidin-1-yl-[1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]methanone
CID 25448752
(2R)-2-[(2S)-butan-2-yl]-4-ethyl-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146365
(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93146113

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one (CID 93146093) is (2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one is CC[C@H](C)[C@H]1NC2(CCN(C(=O)C3CCCC3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is QKOMFRMZZDVBQV-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H34F3N3O2/c1-3-17(2)21-23(33)31(16-18-7-6-10-20(15-18)25(26,27)28)24(29-21)11-13-30(14-12-24)22(32)19-8-4-5-9-19/h6-7,10,15,17,19,21,29H,3-5,8-9,11-14,16H2,1-2H3/t17-,21+/m0/s1.
What are the key properties of (2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
(2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 465.56 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93146093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).