4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile

C28H27ClN4O — CID 123181894

IUPAC4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
SMILESCCCC#CCCc1nc(-c2cc(C(=O)N3CC(c4ccc(C#N)cc4)C3)ccc2C)c(Cl)[nH]1
InChIInChI=1S/C28H27ClN4O/c1-3-4-5-6-7-8-25-31-26(27(29)32-25)24-15-22(12-9-19(24)2)28(34)33-17-23(18-33)21-13-10-20(16-30)11-14-21/h9-15,23H,3-4,7-8,17-18H2,1-2H3,(H,31,32)
InChIKeyMOXBNJPSXMFXOG-UHFFFAOYSA-N
MW471.00 g/mol
LogP5.89
Rot. Bonds6

About 4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile

4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile (PubChem CID 123181894) has the molecular formula C28H27ClN4O and a molecular weight of 471.00 g/mol. Its IUPAC name is 4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
PubChem CID123181894
Molecular FormulaC28H27ClN4O
Molecular Weight471.00 g/mol
Exact Mass470.19
IUPAC Name4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
SMILESCCCC#CCCc1nc(-c2cc(C(=O)N3CC(c4ccc(C#N)cc4)C3)ccc2C)c(Cl)[nH]1
InChIInChI=1S/C28H27ClN4O/c1-3-4-5-6-7-8-25-31-26(27(29)32-25)24-15-22(12-9-19(24)2)28(34)33-17-23(18-33)21-13-10-20(16-30)11-14-21/h9-15,23H,3-4,7-8,17-18H2,1-2H3,(H,31,32)
InChIKeyMOXBNJPSXMFXOG-UHFFFAOYSA-N
XLogP5.89
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(2-hydroxyethyl)-5-methyl-1H-imidazol-4-yl]-4-methylphenyl]-[3-(4-methylphenyl)azetidin-1-yl]methanone
CID 123580904
4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90033126
4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 118171141
4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90030114
[4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate
CID 138717680
2-[5-chloro-4-[2-methyl-5-[4-[4-(methylamino)phenyl]piperidine-1-carbonyl]phenyl]-1H-imidazol-2-yl]acetonitrile
CID 155312907
[3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone
CID 135368754
5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-(4-methoxyoxan-4-yl)-1H-imidazole-4-carbonitrile
CID 90033460
4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 90030314
4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane
CID 144872548
4-[1-[3-[4-(methoxymethyl)-5-methyl-1H-imidazol-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 123151073

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile (CID 123181894) is 4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile is CCCC#CCCc1nc(-c2cc(C(=O)N3CC(c4ccc(C#N)cc4)C3)ccc2C)c(Cl)[nH]1.
What is the InChIKey of 4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is MOXBNJPSXMFXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O/c1-3-4-5-6-7-8-25-31-26(27(29)32-25)24-15-22(12-9-19(24)2)28(34)33-17-23(18-33)21-13-10-20(16-30)11-14-21/h9-15,23H,3-4,7-8,17-18H2,1-2H3,(H,31,32).
What are the key properties of 4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 471.00 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 123181894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).