1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone

C32H32F5N3O2 — CID 90976888

IUPAC1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CC(NCc1ccc(C(C)=O)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C32H32F5N3O2/c1-3-4-18-40-28(29(32(35,36)37)39-30(40)25-8-6-5-7-9-25)19-27(24-14-16-26(17-15-24)42-31(33)34)38-20-22-10-12-23(13-11-22)21(2)41/h5-17,27,31,38H,3-4,18-20H2,1-2H3
InChIKeyZEIJSUFMFVRASO-UHFFFAOYSA-N
MW585.62 g/mol
LogP8.25
Rot. Bonds13

About 1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone

1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone (PubChem CID 90976888) has the molecular formula C32H32F5N3O2 and a molecular weight of 585.62 g/mol. Its IUPAC name is 1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone
PubChem CID90976888
Molecular FormulaC32H32F5N3O2
Molecular Weight585.62 g/mol
Exact Mass585.24
IUPAC Name1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CC(NCc1ccc(C(C)=O)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C32H32F5N3O2/c1-3-4-18-40-28(29(32(35,36)37)39-30(40)25-8-6-5-7-9-25)19-27(24-14-16-26(17-15-24)42-31(33)34)38-20-22-10-12-23(13-11-22)21(2)41/h5-17,27,31,38H,3-4,18-20H2,1-2H3
InChIKeyZEIJSUFMFVRASO-UHFFFAOYSA-N
XLogP8.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone (CID 90976888) is 1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CC(NCc1ccc(C(C)=O)cc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone?
The InChIKey is ZEIJSUFMFVRASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F5N3O2/c1-3-4-18-40-28(29(32(35,36)37)39-30(40)25-8-6-5-7-9-25)19-27(24-14-16-26(17-15-24)42-31(33)34)38-20-22-10-12-23(13-11-22)21(2)41/h5-17,27,31,38H,3-4,18-20H2,1-2H3.
What are the key properties of 1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone?
1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone has a molecular weight of 585.62 g/mol, XLogP of 8.25, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 90976888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).