1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine

C35H31F6N3O — CID 142815342

IUPAC1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C35H31F6N3O/c1-2-19-44-31(32(25-9-5-3-6-10-25)42-33(44)26-11-7-4-8-12-26)23-43(21-24-13-17-29(18-14-24)45-34(37)38)22-27-15-16-28(20-30(27)36)35(39,40)41/h3-18,20,34H,2,19,21-23H2,1H3
InChIKeyXAZZBGLIGSVYCL-UHFFFAOYSA-N
MW623.64 g/mol
LogP9.59
Rot. Bonds12

About 1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine

1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 142815342) has the molecular formula C35H31F6N3O and a molecular weight of 623.64 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID142815342
Molecular FormulaC35H31F6N3O
Molecular Weight623.64 g/mol
Exact Mass623.24
IUPAC Name1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C35H31F6N3O/c1-2-19-44-31(32(25-9-5-3-6-10-25)42-33(44)26-11-7-4-8-12-26)23-43(21-24-13-17-29(18-14-24)45-34(37)38)22-27-15-16-28(20-30(27)36)35(39,40)41/h3-18,20,34H,2,19,21-23H2,1H3
InChIKeyXAZZBGLIGSVYCL-UHFFFAOYSA-N
XLogP9.59
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.64
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 18438521
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 18438522
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
CID 18438337
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
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]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 18437642
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine
CID 140576048
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 69326461
4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]cyclohexane-1,2-diol
CID 18437915
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
CID 18437556
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(4-chloro-3-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 18437639

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine (CID 142815342) is 1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine is CCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is XAZZBGLIGSVYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F6N3O/c1-2-19-44-31(32(25-9-5-3-6-10-25)42-33(44)26-11-7-4-8-12-26)23-43(21-24-13-17-29(18-14-24)45-34(37)38)22-27-15-16-28(20-30(27)36)35(39,40)41/h3-18,20,34H,2,19,21-23H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine?
1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 623.64 g/mol, XLogP of 9.59, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-N-[(2,5-diphenyl-3-propylimidazol-4-yl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 142815342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).