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

C15H22F3N3O — CID 95164339

IUPACtrans-(1S,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-/m0/s1
InChIKeyRZLSQUSBKCYRSZ-RYUDHWBXSA-N
MW317.36 g/mol
LogP3.95
Rot. Bonds2

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

trans-(1S,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 95164339) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is trans-(1S,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID95164339
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Nametrans-(1S,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-/m0/s1
InChIKeyRZLSQUSBKCYRSZ-RYUDHWBXSA-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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Related Compounds

N-(1-ethyl-1H-pyrazol-4-yl)cyclopentanecarboxamide
CID 51078639
2-(2-bicyclo[2.2.1]heptanyl)-N-(1-ethylpyrazol-4-yl)acetamide
CID 51114234
1-acetamido-N-(1-ethylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 75416559
4-ethyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]cyclohexane-1-carboxamide
CID 99825420
(1S)-3,3-difluoro-N-(1-methylpyrazol-4-yl)cyclopentane-1-carboxamide
CID 164637617
(2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide
CID 168936120
(2S)-2-(4,4-difluorocyclohexyl)-2-(iodosylamino)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide
CID 168936166
2-amino-2-(4,4-difluorocyclohexyl)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide
CID 169730976
(2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]acetamide;hydrochloride
CID 175914963
2-amino-3-(2,2-difluorospiro[3.3]heptan-6-yl)-N-(1-methylpyrazol-4-yl)propanamide
CID 177043199
(2S)-2-amino-3-(4-fluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide
CID 177043302
2-amino-N-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)cyclobutyl]propanamide
CID 177043315

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 95164339) is trans-(1S,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,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 trans-(1S,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is RZLSQUSBKCYRSZ-RYUDHWBXSA-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-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
trans-(1S,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 trans-(1S,2S)-N-(1-tert-butylpyrazol-4-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 95164339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).