2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride

C30H36ClN5O — CID 175388863

IUPAC2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride
SMILESCl.NC(=O)C(C1CCCCC1)(C1CCCCC1)n1c(-c2ccc(-c3cn[nH]c3)cc2)nc2ccccc21
InChIInChI=1S/C30H35N5O.ClH/c31-29(36)30(24-9-3-1-4-10-24,25-11-5-2-6-12-25)35-27-14-8-7-13-26(27)34-28(35)22-17-15-21(16-18-22)23-19-32-33-20-23;/h7-8,13-20,24-25H,1-6,9-12H2,(H2,31,36)(H,32,33);1H
InChIKeyZWVGPVIVWYBELJ-UHFFFAOYSA-N
MW518.11 g/mol
LogP6.86
Rot. Bonds6

About 2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride

2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride (PubChem CID 175388863) has the molecular formula C30H36ClN5O and a molecular weight of 518.11 g/mol. Its IUPAC name is 2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride
PubChem CID175388863
Molecular FormulaC30H36ClN5O
Molecular Weight518.11 g/mol
Exact Mass517.26
IUPAC Name2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride
SMILESCl.NC(=O)C(C1CCCCC1)(C1CCCCC1)n1c(-c2ccc(-c3cn[nH]c3)cc2)nc2ccccc21
InChIInChI=1S/C30H35N5O.ClH/c31-29(36)30(24-9-3-1-4-10-24,25-11-5-2-6-12-25)35-27-14-8-7-13-26(27)34-28(35)22-17-15-21(16-18-22)23-19-32-33-20-23;/h7-8,13-20,24-25H,1-6,9-12H2,(H2,31,36)(H,32,33);1H
InChIKeyZWVGPVIVWYBELJ-UHFFFAOYSA-N
XLogP6.86
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.11
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride?
The IUPAC name of 2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride (CID 175388863) is 2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride.
What is the SMILES notation for 2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride?
The canonical SMILES for 2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride is Cl.NC(=O)C(C1CCCCC1)(C1CCCCC1)n1c(-c2ccc(-c3cn[nH]c3)cc2)nc2ccccc21.
What is the InChIKey of 2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride?
The InChIKey is ZWVGPVIVWYBELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O.ClH/c31-29(36)30(24-9-3-1-4-10-24,25-11-5-2-6-12-25)35-27-14-8-7-13-26(27)34-28(35)22-17-15-21(16-18-22)23-19-32-33-20-23;/h7-8,13-20,24-25H,1-6,9-12H2,(H2,31,36)(H,32,33);1H.
What are the key properties of 2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride?
2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride has a molecular weight of 518.11 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyclohexyl-2-[2-[4-(1H-pyrazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 175388863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).