cis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C15H22F3N3O — CID 95235523

IUPACcis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)n1cc(NC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)cn1
InChIInChI=1S/C15H22F3N3O/c1-14(2,3)21-9-10(8-19-21)20-13(22)11-6-4-5-7-12(11)15(16,17)18/h8-9,11-12H,4-7H2,1-3H3,(H,20,22)/t11-,12+/m1/s1
InChIKeyRZLSQUSBKCYRSZ-NEPJUHHUSA-N
MW317.36 g/mol
LogP3.95
Rot. Bonds2

About cis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

cis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 95235523) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is cis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID95235523
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Namecis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)n1cc(NC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)cn1
InChIInChI=1S/C15H22F3N3O/c1-14(2,3)21-9-10(8-19-21)20-13(22)11-6-4-5-7-12(11)15(16,17)18/h8-9,11-12H,4-7H2,1-3H3,(H,20,22)/t11-,12+/m1/s1
InChIKeyRZLSQUSBKCYRSZ-NEPJUHHUSA-N
XLogP3.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 95235523) is cis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)(C)n1cc(NC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)cn1.
What is the InChIKey of cis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is RZLSQUSBKCYRSZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-14(2,3)21-9-10(8-19-21)20-13(22)11-6-4-5-7-12(11)15(16,17)18/h8-9,11-12H,4-7H2,1-3H3,(H,20,22)/t11-,12+/m1/s1.
What are the key properties of cis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
cis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 317.36 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 95235523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).