N-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide

C28H30Cl2FN7O — CID 175273399

IUPACN-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide
SMILESCCCCNC(=O)Cc1ccc(Cl)cc1-n1c(C2CCCCC2)nc(-c2nn[nH]n2)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C28H30Cl2FN7O/c1-2-3-13-32-24(39)15-18-9-11-20(29)16-23(18)38-26(19-10-12-22(31)21(30)14-19)25(27-34-36-37-35-27)33-28(38)17-7-5-4-6-8-17/h9-12,14,16-17H,2-8,13,15H2,1H3,(H,32,39)(H,34,35,36,37)
InChIKeyBWAJDDRDZLAKPK-UHFFFAOYSA-N
MW570.50 g/mol
LogP6.67
Rot. Bonds9

About N-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide

N-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide (PubChem CID 175273399) has the molecular formula C28H30Cl2FN7O and a molecular weight of 570.50 g/mol. Its IUPAC name is N-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide
PubChem CID175273399
Molecular FormulaC28H30Cl2FN7O
Molecular Weight570.50 g/mol
Exact Mass569.19
IUPAC NameN-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide
SMILESCCCCNC(=O)Cc1ccc(Cl)cc1-n1c(C2CCCCC2)nc(-c2nn[nH]n2)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C28H30Cl2FN7O/c1-2-3-13-32-24(39)15-18-9-11-20(29)16-23(18)38-26(19-10-12-22(31)21(30)14-19)25(27-34-36-37-35-27)33-28(38)17-7-5-4-6-8-17/h9-12,14,16-17H,2-8,13,15H2,1H3,(H,32,39)(H,34,35,36,37)
InChIKeyBWAJDDRDZLAKPK-UHFFFAOYSA-N
XLogP6.67
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-4-yl]-2H-tetrazole
CID 67032499
N-[2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]-3-pyridinyl]-N-methylacetamide
CID 174651929
2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)imidazol-1-yl]phenyl]acetic acid
CID 67954203
1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid
CID 67031990
3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-4-(2H-tetrazol-5-yl)imidazol-2-yl]cyclohexan-1-ol
CID 67032721
5-(3-chloro-4-fluorophenyl)-1-(5-chloro-2-methylphenyl)-2-cyclohexylimidazole-4-carboxylic acid
CID 67954434
2-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-4-yl]-6-methylbenzamide
CID 175273459
4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-(3-hydroxypropyl)benzamide
CID 6483251
2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chloro-3-fluorophenyl]-N-phenylacetamide
CID 67954180
1-(6-carbamoyl-3-chloro-2-fluoro-4-methylphenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxamide
CID 88531092
tert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate
CID 123236388
5-(3-chloro-4-fluorophenyl)-2-cyclopentyl-3-methylimidazol-4-amine
CID 81165822

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide?
The IUPAC name of N-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide (CID 175273399) is N-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide?
The canonical SMILES for N-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide is CCCCNC(=O)Cc1ccc(Cl)cc1-n1c(C2CCCCC2)nc(-c2nn[nH]n2)c1-c1ccc(F)c(Cl)c1.
What is the InChIKey of N-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide?
The InChIKey is BWAJDDRDZLAKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN7O/c1-2-3-13-32-24(39)15-18-9-11-20(29)16-23(18)38-26(19-10-12-22(31)21(30)14-19)25(27-34-36-37-35-27)33-28(38)17-7-5-4-6-8-17/h9-12,14,16-17H,2-8,13,15H2,1H3,(H,32,39)(H,34,35,36,37).
What are the key properties of N-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide?
N-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide has a molecular weight of 570.50 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 175273399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).