2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide

C14H20F3N3O2 — CID 99776417

IUPAC2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide
SMILESC[C@@H]1CCC[C@H](OCC(=O)Nc2cn(C)nc2C(F)(F)F)C1
InChIInChI=1S/C14H20F3N3O2/c1-9-4-3-5-10(6-9)22-8-12(21)18-11-7-20(2)19-13(11)14(15,16)17/h7,9-10H,3-6,8H2,1-2H3,(H,18,21)/t9-,10+/m1/s1
InChIKeyKGDOHYJNBDWYSP-ZJUUUORDSA-N
MW319.33 g/mol
LogP2.97
Rot. Bonds4

About 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide

2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide (PubChem CID 99776417) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide
PubChem CID99776417
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide
SMILESC[C@@H]1CCC[C@H](OCC(=O)Nc2cn(C)nc2C(F)(F)F)C1
InChIInChI=1S/C14H20F3N3O2/c1-9-4-3-5-10(6-9)22-8-12(21)18-11-7-20(2)19-13(11)14(15,16)17/h7,9-10H,3-6,8H2,1-2H3,(H,18,21)/t9-,10+/m1/s1
InChIKeyKGDOHYJNBDWYSP-ZJUUUORDSA-N
XLogP2.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclobutylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
CID 146129965
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2-[(1R,3S)-3-methylcyclohexyl]oxyacetamide
CID 95624764
2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 96531899
2-[3-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pyrazol-1-yl]acetic acid
CID 124570069
2-(2-hydroxy-5-methylcyclohexyl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolidine-1-carboxamide
CID 136540150
N-(3-amino-2-methylphenyl)-2-(3-methylcyclohexyl)oxyacetamide
CID 43127290
N-[2-[(1S)-1-hydroxyethyl]phenyl]-2-[(1R,3R)-3-methylcyclohexyl]oxyacetamide
CID 100597841
1-methyl-N-[2-(3-methylcyclohexyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150946282
2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide
CID 129327739
2-cyclohexyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide
CID 138049440
2-(3-methylcyclohexyl)oxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide
CID 86971033
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide
CID 146088492

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide (CID 99776417) is 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide is C[C@@H]1CCC[C@H](OCC(=O)Nc2cn(C)nc2C(F)(F)F)C1.
What is the InChIKey of 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide?
The InChIKey is KGDOHYJNBDWYSP-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-9-4-3-5-10(6-9)22-8-12(21)18-11-7-20(2)19-13(11)14(15,16)17/h7,9-10H,3-6,8H2,1-2H3,(H,18,21)/t9-,10+/m1/s1.
What are the key properties of 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide?
2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide has a molecular weight of 319.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 99776417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).