trans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide

C19H26F3NO — CID 134452329

IUPACtrans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide
SMILESCc1cc(C(F)(F)F)cc(C(C)(C)NC(=O)[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C19H26F3NO/c1-12-9-14(11-15(10-12)19(20,21)22)18(3,4)23-17(24)16-8-6-5-7-13(16)2/h9-11,13,16H,5-8H2,1-4H3,(H,23,24)/t13-,16-/m0/s1
InChIKeyGUFJRGMSZYJGMI-BBRMVZONSA-N
MW341.42 g/mol
LogP5.19
Rot. Bonds3

About trans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide

trans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 134452329) has the molecular formula C19H26F3NO and a molecular weight of 341.42 g/mol. Its IUPAC name is trans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide
PubChem CID134452329
Molecular FormulaC19H26F3NO
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Nametrans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide
SMILESCc1cc(C(F)(F)F)cc(C(C)(C)NC(=O)[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C19H26F3NO/c1-12-9-14(11-15(10-12)19(20,21)22)18(3,4)23-17(24)16-8-6-5-7-13(16)2/h9-11,13,16H,5-8H2,1-4H3,(H,23,24)/t13-,16-/m0/s1
InChIKeyGUFJRGMSZYJGMI-BBRMVZONSA-N
XLogP5.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-amino-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;(2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenylpyrrolidine-2-carboxamide;N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]cyclopentanecarboxamide;N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]piperidine-2-carboxamide
CID 159087768
cyclopropyl-[3-methyl-5-(trifluoromethyl)phenyl]methanone
CID 168950566
2-[(2-methylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid
CID 107175398
(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid
CID 141151140
N-[2-(3,4-dichlorophenyl)propan-2-yl]-2-hydroxycyclopentane-1-carboxamide
CID 110015514
2-[2-(3-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976301
1-[cyclopropyl(difluoro)methyl]-3-methyl-5-(trifluoromethyl)benzene;ethane
CID 155699105
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 4280884
3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171964045
N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide
CID 101341361
N-[3-(cyclohexanecarbonylamino)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 134118758
N-[(1R,2S)-2-[(4-chlorophenyl)carbamoyl]cyclopentyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 70808429

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide (CID 134452329) is trans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide is Cc1cc(C(F)(F)F)cc(C(C)(C)NC(=O)[C@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of trans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is GUFJRGMSZYJGMI-BBRMVZONSA-N. The full InChI is InChI=1S/C19H26F3NO/c1-12-9-14(11-15(10-12)19(20,21)22)18(3,4)23-17(24)16-8-6-5-7-13(16)2/h9-11,13,16H,5-8H2,1-4H3,(H,23,24)/t13-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide?
trans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 134452329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).