4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile

C26H26N4O — CID 176753146

IUPAC4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1cnc(C2CC2)[nH]1
InChIInChI=1S/C26H26N4O/c1-17-2-5-22(14-23(17)24-16-28-25(29-24)21-8-9-21)26(31)30-12-10-20(11-13-30)19-6-3-18(15-27)4-7-19/h2-7,14,16,20-21H,8-13H2,1H3,(H,28,29)
InChIKeyFXWMZZMQHFXMEI-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.15
Rot. Bonds4

About 4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile

4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile (PubChem CID 176753146) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
PubChem CID176753146
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1cnc(C2CC2)[nH]1
InChIInChI=1S/C26H26N4O/c1-17-2-5-22(14-23(17)24-16-28-25(29-24)21-8-9-21)26(31)30-12-10-20(11-13-30)19-6-3-18(15-27)4-7-19/h2-7,14,16,20-21H,8-13H2,1H3,(H,28,29)
InChIKeyFXWMZZMQHFXMEI-UHFFFAOYSA-N
XLogP5.15
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615
4-[1-[3-[4-(methoxymethyl)-5-methyl-1H-imidazol-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 123151073
4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile
CID 70907839
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-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile
CID 176574181
4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 121277579
4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 122677163
4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 90030314
4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 118171141
3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 162219922
N'-[2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]acetyl]pyridine-4-carbohydrazide
CID 161392922
4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile
CID 159475026

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile (CID 176753146) is 4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1cnc(C2CC2)[nH]1.
What is the InChIKey of 4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is FXWMZZMQHFXMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-17-2-5-22(14-23(17)24-16-28-25(29-24)21-8-9-21)26(31)30-12-10-20(11-13-30)19-6-3-18(15-27)4-7-19/h2-7,14,16,20-21H,8-13H2,1H3,(H,28,29).
What are the key properties of 4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 410.52 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 176753146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).