N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide

C22H28F4N4O2 — CID 24989208

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide
SMILESCC(O)CN1CCCC(N(Cc2ccc(F)c(C(F)(F)F)c2)C(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C22H28F4N4O2/c1-15(31)11-29-8-3-4-17(7-9-29)30(21(32)20-13-28(2)14-27-20)12-16-5-6-19(23)18(10-16)22(24,25)26/h5-6,10,13-15,17,31H,3-4,7-9,11-12H2,1-2H3
InChIKeyDUCSVWLMHZGACH-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.46
Rot. Bonds6

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide (PubChem CID 24989208) has the molecular formula C22H28F4N4O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide
PubChem CID24989208
Molecular FormulaC22H28F4N4O2
Molecular Weight456.48 g/mol
Exact Mass456.21
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide
SMILESCC(O)CN1CCCC(N(Cc2ccc(F)c(C(F)(F)F)c2)C(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C22H28F4N4O2/c1-15(31)11-29-8-3-4-17(7-9-29)30(21(32)20-13-28(2)14-27-20)12-16-5-6-19(23)18(10-16)22(24,25)26/h5-6,10,13-15,17,31H,3-4,7-9,11-12H2,1-2H3
InChIKeyDUCSVWLMHZGACH-UHFFFAOYSA-N
XLogP3.46
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide (CID 24989208) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide is CC(O)CN1CCCC(N(Cc2ccc(F)c(C(F)(F)F)c2)C(=O)c2cn(C)cn2)CC1.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide?
The InChIKey is DUCSVWLMHZGACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N4O2/c1-15(31)11-29-8-3-4-17(7-9-29)30(21(32)20-13-28(2)14-27-20)12-16-5-6-19(23)18(10-16)22(24,25)26/h5-6,10,13-15,17,31H,3-4,7-9,11-12H2,1-2H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide has a molecular weight of 456.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 24989208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).