(2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide

C25H27F3N4O2 — CID 97478735

IUPAC(2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2C1CC1
InChIInChI=1S/C25H27F3N4O2/c26-25(27,28)18-6-8-19(9-7-18)29-23(34)31-14-12-24(13-15-31)30-21(16-17-4-2-1-3-5-17)22(33)32(24)20-10-11-20/h1-9,20-21,30H,10-16H2,(H,29,34)/t21-/m0/s1
InChIKeyOCYWXORNHGSOTB-NRFANRHFSA-N
MW472.51 g/mol
LogP4.23
Rot. Bonds4

About (2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide

(2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 97478735) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is (2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name(2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID97478735
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Name(2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2C1CC1
InChIInChI=1S/C25H27F3N4O2/c26-25(27,28)18-6-8-19(9-7-18)29-23(34)31-14-12-24(13-15-31)30-21(16-17-4-2-1-3-5-17)22(33)32(24)20-10-11-20/h1-9,20-21,30H,10-16H2,(H,29,34)/t21-/m0/s1
InChIKeyOCYWXORNHGSOTB-NRFANRHFSA-N
XLogP4.23
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-benzyl-4-cyclopropyl-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145714
2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 51070876
(2R)-2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93145796
(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93146116
3-(4-benzylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 109032580
2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 87293297
2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
CID 67166440
2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
CID 87595185
9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 71566458
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
4-(hydroxymethyl)-4-[[(2R)-oxan-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 95218387
3-oxo-1-phenyl-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 24953805

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of (2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide (CID 97478735) is (2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for (2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for (2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2C1CC1.
What is the InChIKey of (2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is OCYWXORNHGSOTB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c26-25(27,28)18-6-8-19(9-7-18)29-23(34)31-14-12-24(13-15-31)30-21(16-17-4-2-1-3-5-17)22(33)32(24)20-10-11-20/h1-9,20-21,30H,10-16H2,(H,29,34)/t21-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
(2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 97478735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).