4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol

C35H41F2N3O3 — CID 18437915

IUPAC4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)F)cc1)CC1CCC(O)C(O)C1
InChIInChI=1S/C35H41F2N3O3/c1-2-3-20-40-30(33(27-10-6-4-7-11-27)38-34(40)28-12-8-5-9-13-28)24-39(23-26-16-19-31(41)32(42)21-26)22-25-14-17-29(18-15-25)43-35(36)37/h4-15,17-18,26,31-32,35,41-42H,2-3,16,19-24H2,1H3
InChIKeyANXZHTCIAAPPKP-UHFFFAOYSA-N
MW589.73 g/mol
LogP7.14
Rot. Bonds13

About 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol

4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol (PubChem CID 18437915) has the molecular formula C35H41F2N3O3 and a molecular weight of 589.73 g/mol. Its IUPAC name is 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol.

Molecular Properties

Compound Name4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol
PubChem CID18437915
Molecular FormulaC35H41F2N3O3
Molecular Weight589.73 g/mol
Exact Mass589.31
IUPAC Name4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)F)cc1)CC1CCC(O)C(O)C1
InChIInChI=1S/C35H41F2N3O3/c1-2-3-20-40-30(33(27-10-6-4-7-11-27)38-34(40)28-12-8-5-9-13-28)24-39(23-26-16-19-31(41)32(42)21-26)22-25-14-17-29(18-15-25)43-35(36)37/h4-15,17-18,26,31-32,35,41-42H,2-3,16,19-24H2,1H3
InChIKeyANXZHTCIAAPPKP-UHFFFAOYSA-N
XLogP7.14
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
CID 18438337
1-[4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone
CID 18437757
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine
CID 140576048
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
CID 18437564
N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-1-phenylmethanamine
CID 18438552
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
CID 142815143
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
CID 18437556
(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-(cyclohexylmethyl)-N-[[4-(difluoromethoxy)phenyl]methyl]pentan-1-amine
CID 58817867
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 69326108
N-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine
CID 69325654
N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(3-methylphenyl)methyl]methanamine
CID 58818081
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 69326461

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol?
The IUPAC name of 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol (CID 18437915) is 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol.
What is the SMILES notation for 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol?
The canonical SMILES for 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)F)cc1)CC1CCC(O)C(O)C1.
What is the InChIKey of 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol?
The InChIKey is ANXZHTCIAAPPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N3O3/c1-2-3-20-40-30(33(27-10-6-4-7-11-27)38-34(40)28-12-8-5-9-13-28)24-39(23-26-16-19-31(41)32(42)21-26)22-25-14-17-29(18-15-25)43-35(36)37/h4-15,17-18,26,31-32,35,41-42H,2-3,16,19-24H2,1H3.
What are the key properties of 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol?
4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol has a molecular weight of 589.73 g/mol, XLogP of 7.14, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol is sourced from PubChem (CID 18437915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).