trans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

C18H20F3N3O — CID 164643035

IUPACtrans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1cccc(-c2ncc[nH]2)c1)[C@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C18H20F3N3O/c19-18(20,21)15-7-2-1-6-14(15)17(25)24-11-12-4-3-5-13(10-12)16-22-8-9-23-16/h3-5,8-10,14-15H,1-2,6-7,11H2,(H,22,23)(H,24,25)/t14-,15-/m0/s1
InChIKeyGLCJUTMVKKJOHW-GJZGRUSLSA-N
MW351.37 g/mol
LogP4.06
Rot. Bonds4

About trans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

trans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 164643035) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is trans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID164643035
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Nametrans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1cccc(-c2ncc[nH]2)c1)[C@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C18H20F3N3O/c19-18(20,21)15-7-2-1-6-14(15)17(25)24-11-12-4-3-5-13(10-12)16-22-8-9-23-16/h3-5,8-10,14-15H,1-2,6-7,11H2,(H,22,23)(H,24,25)/t14-,15-/m0/s1
InChIKeyGLCJUTMVKKJOHW-GJZGRUSLSA-N
XLogP4.06
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexyl-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]acetamide
CID 75447392
N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 75415388
N-[3-(methylaminomethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119441053
N-[(2-bromophenyl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583720
(3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120931252
N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 167835575
4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid
CID 119247135
N-[[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118288752
cis-methyl (1R,2S)-2-[[3-(1H-imidazol-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 96504504
N-[[3-[2-(cyclohexylamino)pyrimidin-4-yl]phenyl]methyl]cyclopropanecarboxamide
CID 90710188
cis-(1S,2R)-N-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 98793149
trans-(1R,2R)-N-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 98793148

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 164643035) is trans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NCc1cccc(-c2ncc[nH]2)c1)[C@H]1CCCC[C@@H]1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is GLCJUTMVKKJOHW-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H20F3N3O/c19-18(20,21)15-7-2-1-6-14(15)17(25)24-11-12-4-3-5-13(10-12)16-22-8-9-23-16/h3-5,8-10,14-15H,1-2,6-7,11H2,(H,22,23)(H,24,25)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
trans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 164643035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).