4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile

C28H31N5O2 — CID 90066737

IUPAC4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile
SMILESCOC1CC(c2cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)cc2-c2n[nH]c(C)n2)C1
InChIInChI=1S/C28H31N5O2/c1-17-12-25(22-13-23(14-22)35-3)26(27-30-18(2)31-32-27)15-24(17)28(34)33-10-8-21(9-11-33)20-6-4-19(16-29)5-7-20/h4-7,12,15,21-23H,8-11,13-14H2,1-3H3,(H,30,31,32)
InChIKeyKVKHPEZVTCXXAF-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.87
Rot. Bonds5

About 4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile

4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 90066737) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile
PubChem CID90066737
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile
SMILESCOC1CC(c2cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)cc2-c2n[nH]c(C)n2)C1
InChIInChI=1S/C28H31N5O2/c1-17-12-25(22-13-23(14-22)35-3)26(27-30-18(2)31-32-27)15-24(17)28(34)33-10-8-21(9-11-33)20-6-4-19(16-29)5-7-20/h4-7,12,15,21-23H,8-11,13-14H2,1-3H3,(H,30,31,32)
InChIKeyKVKHPEZVTCXXAF-UHFFFAOYSA-N
XLogP4.87
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(4-Cyclobutyl-5-(5-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)-2-methylbenzoyl)-4-fluoropiperidin-4-yl)benzonitrile
CID 66548317
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile (CID 90066737) is 4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile is COC1CC(c2cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)cc2-c2n[nH]c(C)n2)C1.
What is the InChIKey of 4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is KVKHPEZVTCXXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-17-12-25(22-13-23(14-22)35-3)26(27-30-18(2)31-32-27)15-24(17)28(34)33-10-8-21(9-11-33)20-6-4-19(16-29)5-7-20/h4-7,12,15,21-23H,8-11,13-14H2,1-3H3,(H,30,31,32).
What are the key properties of 4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile?
4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 469.59 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(3-methoxycyclobutyl)-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 90066737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).