4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile

C28H30N4O2 — CID 70907839

IUPAC4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile
SMILESCOCc1ncc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C2CCC2)[nH]1
InChIInChI=1S/C28H30N4O2/c1-34-18-27-30-17-26(31-27)25-15-23(9-10-24(25)22-3-2-4-22)28(33)32-13-11-21(12-14-32)20-7-5-19(16-29)6-8-20/h5-10,15,17,21-22H,2-4,11-14,18H2,1H3,(H,30,31)
InChIKeyHXVKVNWYJSOSDN-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.38
Rot. Bonds6

About 4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile

4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 70907839) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile
PubChem CID70907839
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile
SMILESCOCc1ncc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C2CCC2)[nH]1
InChIInChI=1S/C28H30N4O2/c1-34-18-27-30-17-26(31-27)25-15-23(9-10-24(25)22-3-2-4-22)28(33)32-13-11-21(12-14-32)20-7-5-19(16-29)6-8-20/h5-10,15,17,21-22H,2-4,11-14,18H2,1H3,(H,30,31)
InChIKeyHXVKVNWYJSOSDN-UHFFFAOYSA-N
XLogP5.38
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 176753146
4-[1-[3-[4-(methoxymethyl)-5-methyl-1H-imidazol-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 123151073
4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride
CID 160533319
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N-propylbenzamide
CID 130194385
2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile
CID 175864203
4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile
CID 176574181
4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 71719838
4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile
CID 166944554
4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513333
4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile
CID 138717631
4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 90030314
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile (CID 70907839) is 4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile is COCc1ncc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C2CCC2)[nH]1.
What is the InChIKey of 4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is HXVKVNWYJSOSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-34-18-27-30-17-26(31-27)25-15-23(9-10-24(25)22-3-2-4-22)28(33)32-13-11-21(12-14-32)20-7-5-19(16-29)6-8-20/h5-10,15,17,21-22H,2-4,11-14,18H2,1H3,(H,30,31).
What are the key properties of 4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile?
4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 454.57 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 70907839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).