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

C14H20F3N3O2 — CID 99776420

IUPAC2-[(1R,3S)-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+/m0/s1
InChIKeyKGDOHYJNBDWYSP-VHSXEESVSA-N
MW319.33 g/mol
LogP2.97
Rot. Bonds4

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

2-[(1R,3S)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide (PubChem CID 99776420) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[(1R,3S)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[(1R,3S)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide
PubChem CID99776420
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name2-[(1R,3S)-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+/m0/s1
InChIKeyKGDOHYJNBDWYSP-VHSXEESVSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-[(1R,3S)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide (CID 99776420) is 2-[(1R,3S)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[(1R,3S)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[(1R,3S)-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-[(1R,3S)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide?
The InChIKey is KGDOHYJNBDWYSP-VHSXEESVSA-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+/m0/s1.
What are the key properties of 2-[(1R,3S)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide?
2-[(1R,3S)-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-[(1R,3S)-3-methylcyclohexyl]oxy-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 99776420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).