4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide

C26H29F2N5O2 — CID 11583863

IUPAC4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC(C)CC1NC2(CCN(C(=O)Nc3cc(F)ccc3F)CC2)N(Cc2ccccc2C#N)C1=O
InChIInChI=1S/C26H29F2N5O2/c1-17(2)13-23-24(34)33(16-19-6-4-3-5-18(19)15-29)26(31-23)9-11-32(12-10-26)25(35)30-22-14-20(27)7-8-21(22)28/h3-8,14,17,23,31H,9-13,16H2,1-2H3,(H,30,35)
InChIKeyGIPXQTCBIIDKNO-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.21
Rot. Bonds5

About 4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide

4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 11583863) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID11583863
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC(C)CC1NC2(CCN(C(=O)Nc3cc(F)ccc3F)CC2)N(Cc2ccccc2C#N)C1=O
InChIInChI=1S/C26H29F2N5O2/c1-17(2)13-23-24(34)33(16-19-6-4-3-5-18(19)15-29)26(31-23)9-11-32(12-10-26)25(35)30-22-14-20(27)7-8-21(22)28/h3-8,14,17,23,31H,9-13,16H2,1-2H3,(H,30,35)
InChIKeyGIPXQTCBIIDKNO-UHFFFAOYSA-N
XLogP4.21
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 11511810
(2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93147598
(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146333
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
3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile
CID 67166716
2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 11532064
[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate
CID 68979389
4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166436
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
N-(2,5-difluorophenyl)-4-methylpiperidine-1-carboxamide
CID 113223019
N-(2,5-difluorophenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 70764179

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide (CID 11583863) is 4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide is CC(C)CC1NC2(CCN(C(=O)Nc3cc(F)ccc3F)CC2)N(Cc2ccccc2C#N)C1=O.
What is the InChIKey of 4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is GIPXQTCBIIDKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-17(2)13-23-24(34)33(16-19-6-4-3-5-18(19)15-29)26(31-23)9-11-32(12-10-26)25(35)30-22-14-20(27)7-8-21(22)28/h3-8,14,17,23,31H,9-13,16H2,1-2H3,(H,30,35).
What are the key properties of 4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 11583863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).