2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide

C28H29FN4O2 — CID 51070876

IUPAC2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C28H29FN4O2/c29-23-12-7-13-24(19-23)30-27(35)32-16-14-28(15-17-32)31-25(18-21-8-3-1-4-9-21)26(34)33(28)20-22-10-5-2-6-11-22/h1-13,19,25,31H,14-18,20H2,(H,30,35)
InChIKeyAUGGCVPCYBYDCE-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.39
Rot. Bonds5

About 2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide

2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 51070876) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID51070876
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C28H29FN4O2/c29-23-12-7-13-24(19-23)30-27(35)32-16-14-28(15-17-32)31-25(18-21-8-3-1-4-9-21)26(34)33(28)20-22-10-5-2-6-11-22/h1-13,19,25,31H,14-18,20H2,(H,30,35)
InChIKeyAUGGCVPCYBYDCE-UHFFFAOYSA-N
XLogP4.39
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93145796
2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
CID 87595185
(2S)-2-benzyl-8-(4-chlorobenzoyl)-4-[(4-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165898
(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93143579
4-benzyl-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 3570835
(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166062
(2S)-2-benzyl-4-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 97478735
(2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146539
(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one;(2S)-2,4-dibenzyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 161391128
methyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 67165687
2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 11634056
3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile
CID 67166716

Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide (CID 51070876) is 2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide is O=C(Nc1cccc(F)c1)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of 2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is AUGGCVPCYBYDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/c29-23-12-7-13-24(19-23)30-27(35)32-16-14-28(15-17-32)31-25(18-21-8-3-1-4-9-21)26(34)33(28)20-22-10-5-2-6-11-22/h1-13,19,25,31H,14-18,20H2,(H,30,35).
What are the key properties of 2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 472.56 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 51070876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).