4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide

C31H31F5N4O2 — CID 18437937

IUPAC4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(N)=O)cc1)Cc1cccc(OC(F)F)c1
InChIInChI=1S/C31H31F5N4O2/c1-2-3-16-40-26(27(31(34,35)36)38-29(40)24-9-5-4-6-10-24)20-39(18-21-12-14-23(15-13-21)28(37)41)19-22-8-7-11-25(17-22)42-30(32)33/h4-15,17,30H,2-3,16,18-20H2,1H3,(H2,37,41)
InChIKeyLBFAZQYXXHXNSM-UHFFFAOYSA-N
MW586.61 g/mol
LogP7.27
Rot. Bonds13

About 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide

4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide (PubChem CID 18437937) has the molecular formula C31H31F5N4O2 and a molecular weight of 586.61 g/mol. Its IUPAC name is 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide
PubChem CID18437937
Molecular FormulaC31H31F5N4O2
Molecular Weight586.61 g/mol
Exact Mass586.24
IUPAC Name4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(N)=O)cc1)Cc1cccc(OC(F)F)c1
InChIInChI=1S/C31H31F5N4O2/c1-2-3-16-40-26(27(31(34,35)36)38-29(40)24-9-5-4-6-10-24)20-39(18-21-12-14-23(15-13-21)28(37)41)19-22-8-7-11-25(17-22)42-30(32)33/h4-15,17,30H,2-3,16,18-20H2,1H3,(H2,37,41)
InChIKeyLBFAZQYXXHXNSM-UHFFFAOYSA-N
XLogP7.27
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide (CID 18437937) is 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(N)=O)cc1)Cc1cccc(OC(F)F)c1.
What is the InChIKey of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide?
The InChIKey is LBFAZQYXXHXNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5N4O2/c1-2-3-16-40-26(27(31(34,35)36)38-29(40)24-9-5-4-6-10-24)20-39(18-21-12-14-23(15-13-21)28(37)41)19-22-8-7-11-25(17-22)42-30(32)33/h4-15,17,30H,2-3,16,18-20H2,1H3,(H2,37,41).
What are the key properties of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide?
4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide has a molecular weight of 586.61 g/mol, XLogP of 7.27, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide is sourced from PubChem (CID 18437937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).