4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile

C29H32FN5O2 — CID 66548317

IUPAC4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESCOCCc1nc(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1
InChIInChI=1S/C29H32FN5O2/c1-19-16-24(21-4-3-5-21)25(27-32-26(33-34-27)10-15-37-2)17-23(19)28(36)35-13-11-29(30,12-14-35)22-8-6-20(18-31)7-9-22/h6-9,16-17,21H,3-5,10-15H2,1-2H3,(H,32,33,34)
InChIKeyVGWHHQJFPFLCJC-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.21
Rot. Bonds7

About 4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile

4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile (PubChem CID 66548317) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
PubChem CID66548317
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Name4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESCOCCc1nc(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1
InChIInChI=1S/C29H32FN5O2/c1-19-16-24(21-4-3-5-21)25(27-32-26(33-34-27)10-15-37-2)17-23(19)28(36)35-13-11-29(30,12-14-35)22-8-6-20(18-31)7-9-22/h6-9,16-17,21H,3-5,10-15H2,1-2H3,(H,32,33,34)
InChIKeyVGWHHQJFPFLCJC-UHFFFAOYSA-N
XLogP5.21
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile with MolForge

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Related Compounds

Denifanstat
CID 66548316
[1,1'-Biphenyl]-4-carboxamide, N-(cyclopropylmethyl)-2'-methyl-5'-(3-methyl-1H-1,2,4-triazol-5-yl)-
CID 25093473
4-(1-(4-Cyclobutyl-5-(5-(methoxymethyl)-4H-1,2,4-triazol-3-yl)-2-methylbenzoyl)piperidin-4-yl)benzonitrile
CID 60200767
4-[1-[2-ethyl-4-methyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile
CID 68288159
4-[1-[4-cyclobutyl-5-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 68288170
(S)-4-(1-(2,4-Dimethyl-5-(5-(tetrahydrofuran-2-yl)-4H-1,2,4-triazol-3-yl)benzoyl)piperidin-4-yl)benzonitrile
CID 68288171
4-(1-(4-Cyclobutyl-5-(5-ethoxy-4H-1,2,4-triazol-3-yl)-2-methylbenzoyl)piperidin-4-yl)benzonitrile
CID 68288175
4-(1-(4-Cyclobutyl-2-ethyl-5-(5-methoxy-4H-1,2,4-triazol-3-yl)benzoyl)-4-fluoropiperidin-4-yl)benzonitrile
CID 68288178
4-(1-(5-(5-Ethoxy-4H-1,2,4-triazol-3-yl)-2,4-diethylbenzoyl)piperidin-4-yl)benzonitrile
CID 68288196
4-[1-[4-cyclobutyl-2-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile
CID 68288199
4-[1-[4-cyclobutyl-2-methyl-5-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 68288209
4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 68288232

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile (CID 66548317) is 4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile is COCCc1nc(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1.
What is the InChIKey of 4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
The InChIKey is VGWHHQJFPFLCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-19-16-24(21-4-3-5-21)25(27-32-26(33-34-27)10-15-37-2)17-23(19)28(36)35-13-11-29(30,12-14-35)22-8-6-20(18-31)7-9-22/h6-9,16-17,21H,3-5,10-15H2,1-2H3,(H,32,33,34).
What are the key properties of 4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile has a molecular weight of 501.61 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-cyclobutyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile is sourced from PubChem (CID 66548317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).