trans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

C14H18F3NO2S — CID 97085312

IUPACtrans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NC[C@H](O)c1ccsc1)[C@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C14H18F3NO2S/c15-14(16,17)11-4-2-1-3-10(11)13(20)18-7-12(19)9-5-6-21-8-9/h5-6,8,10-12,19H,1-4,7H2,(H,18,20)/t10-,11-,12-/m0/s1
InChIKeyPLMGAOHVVBHDNQ-SRVKXCTJSA-N
MW321.36 g/mol
LogP3.27
Rot. Bonds4

About trans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

trans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 97085312) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID97085312
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Nametrans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NC[C@H](O)c1ccsc1)[C@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C14H18F3NO2S/c15-14(16,17)11-4-2-1-3-10(11)13(20)18-7-12(19)9-5-6-21-8-9/h5-6,8,10-12,19H,1-4,7H2,(H,18,20)/t10-,11-,12-/m0/s1
InChIKeyPLMGAOHVVBHDNQ-SRVKXCTJSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

cis-(1S,2R)-N-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 98793149
trans-(1R,2R)-N-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 98793148
2-phenyl-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 119254618
(3S)-N-(2-hydroxy-2-thiophen-3-ylethyl)piperidine-3-carboxamide
CID 106435475
5-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoyl]oxolane-2-carboxylic acid
CID 114188481
3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide
CID 106434930
methyl 2-hydroxy-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
CID 103879541
2-[cyclopropyl(methyl)amino]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide
CID 111441285
N-(2-hydroxy-2-thiophen-3-ylethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 106436158
N-(2-hydroxy-2-thiophen-3-ylethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 103686128
1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111441091
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 111444022

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 97085312) is trans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NC[C@H](O)c1ccsc1)[C@H]1CCCC[C@@H]1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is PLMGAOHVVBHDNQ-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c15-14(16,17)11-4-2-1-3-10(11)13(20)18-7-12(19)9-5-6-21-8-9/h5-6,8,10-12,19H,1-4,7H2,(H,18,20)/t10-,11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
trans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 321.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 97085312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).