[4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone

C29H34F2N6O — CID 67870087

IUPAC[4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone
SMILESCCCCC1=C(C(F)F)N(C(=O)C2CCCCC2)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H34F2N6O/c1-2-3-13-25-26(27(30)31)37(29(38)22-9-5-4-6-10-22)19-36(25)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)28-32-34-35-33-28/h7-8,11-12,14-17,22,27H,2-6,9-10,13,18-19H2,1H3,(H,32,33,34,35)
InChIKeyFRPWZJNJWAALNB-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.38
Rot. Bonds9

About [4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone

[4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone (PubChem CID 67870087) has the molecular formula C29H34F2N6O and a molecular weight of 520.63 g/mol. Its IUPAC name is [4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone
PubChem CID67870087
Molecular FormulaC29H34F2N6O
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Name[4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone
SMILESCCCCC1=C(C(F)F)N(C(=O)C2CCCCC2)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H34F2N6O/c1-2-3-13-25-26(27(30)31)37(29(38)22-9-5-4-6-10-22)19-36(25)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)28-32-34-35-33-28/h7-8,11-12,14-17,22,27H,2-6,9-10,13,18-19H2,1H3,(H,32,33,34,35)
InChIKeyFRPWZJNJWAALNB-UHFFFAOYSA-N
XLogP6.38
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid
CID 67910345
1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one
CID 67910354
4-butyl-1-(cyclohexanecarbonyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741581
4-butyl-1-(cyclohexanecarbonyl)-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740453
5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67871181
1-(cyclohexanecarbonyl)-4-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67876393
5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one
CID 19741453
3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
CID 19741102
5-[2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-propyl-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67870599
4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740016
4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67876397
4-butyl-1-cyclopentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67755019

Frequently Asked Questions

What is the IUPAC name of [4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone?
The IUPAC name of [4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone (CID 67870087) is [4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone is CCCCC1=C(C(F)F)N(C(=O)C2CCCCC2)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of [4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone?
The InChIKey is FRPWZJNJWAALNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N6O/c1-2-3-13-25-26(27(30)31)37(29(38)22-9-5-4-6-10-22)19-36(25)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)28-32-34-35-33-28/h7-8,11-12,14-17,22,27H,2-6,9-10,13,18-19H2,1H3,(H,32,33,34,35).
What are the key properties of [4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone?
[4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone has a molecular weight of 520.63 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 67870087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).