trans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C16H20F3NO3S — CID 95198563

IUPACtrans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCN(C(=O)[C@@H]1CCC[C@@H](C(F)(F)F)C1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H20F3NO3S/c1-20(13-6-8-14(9-7-13)24(2,22)23)15(21)11-4-3-5-12(10-11)16(17,18)19/h6-9,11-12H,3-5,10H2,1-2H3/t11-,12-/m1/s1
InChIKeyRDMLSRQIJSRYBQ-VXGBXAGGSA-N
MW363.40 g/mol
LogP3.42
Rot. Bonds3

About trans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

trans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 95198563) has the molecular formula C16H20F3NO3S and a molecular weight of 363.40 g/mol. Its IUPAC name is trans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID95198563
Molecular FormulaC16H20F3NO3S
Molecular Weight363.40 g/mol
Exact Mass363.11
IUPAC Nametrans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCN(C(=O)[C@@H]1CCC[C@@H](C(F)(F)F)C1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H20F3NO3S/c1-20(13-6-8-14(9-7-13)24(2,22)23)15(21)11-4-3-5-12(10-11)16(17,18)19/h6-9,11-12H,3-5,10H2,1-2H3/t11-,12-/m1/s1
InChIKeyRDMLSRQIJSRYBQ-VXGBXAGGSA-N
XLogP3.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-(4-methylsulfonylphenyl)cyclopropanecarboxamide
CID 136579118
N-methoxy-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78887822
trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51956693
3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
CID 119257846
N-methyl-N-(4-methylphenyl)cyclohexanecarboxamide
CID 142999335
N-methyl-N-(4-phenylcyclohexyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55774524
N-(2-hydroxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 79543923
N-[4-(methanesulfonamido)phenyl]-N-methylcyclohexanecarboxamide
CID 113094578
3-[methyl-(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120550889
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049
N-methyl-N-(4-methylsulfonylphenyl)-2-oxoacetamide
CID 115166097
N-[4-[acetyl(methyl)amino]phenyl]-N-methylcyclohexanecarboxamide
CID 113094811

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 95198563) is trans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is CN(C(=O)[C@@H]1CCC[C@@H](C(F)(F)F)C1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of trans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is RDMLSRQIJSRYBQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H20F3NO3S/c1-20(13-6-8-14(9-7-13)24(2,22)23)15(21)11-4-3-5-12(10-11)16(17,18)19/h6-9,11-12H,3-5,10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of trans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
trans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 363.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 95198563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).