trans-(1S,2S)-N-(1-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C17H22F3NO3S — CID 164640795

IUPACtrans-(1S,2S)-N-(1-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCC(c1ccccc1)S(=O)(=O)NC(=O)[C@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C17H22F3NO3S/c1-2-15(12-8-4-3-5-9-12)25(23,24)21-16(22)13-10-6-7-11-14(13)17(18,19)20/h3-5,8-9,13-15H,2,6-7,10-11H2,1H3,(H,21,22)/t13-,14-,15?/m0/s1
InChIKeyXYHRXBWCIZQWCT-ZYOSVBKOSA-N
MW377.43 g/mol
LogP3.95
Rot. Bonds5

About trans-(1S,2S)-N-(1-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

trans-(1S,2S)-N-(1-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 164640795) has the molecular formula C17H22F3NO3S and a molecular weight of 377.43 g/mol. Its IUPAC name is trans-(1S,2S)-N-(1-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(1-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID164640795
Molecular FormulaC17H22F3NO3S
Molecular Weight377.43 g/mol
Exact Mass377.13
IUPAC Nametrans-(1S,2S)-N-(1-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCC(c1ccccc1)S(=O)(=O)NC(=O)[C@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C17H22F3NO3S/c1-2-15(12-8-4-3-5-9-12)25(23,24)21-16(22)13-10-6-7-11-14(13)17(18,19)20/h3-5,8-9,13-15H,2,6-7,10-11H2,1H3,(H,21,22)/t13-,14-,15?/m0/s1
InChIKeyXYHRXBWCIZQWCT-ZYOSVBKOSA-N
XLogP3.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 119254618
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 112700765
1-phenyl-N-(1-phenylpropylsulfonyl)propane-1-sulfonamide
CID 173213737
3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621955
(2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 107564252
trans-(1S,2S)-N-piperidin-1-ylsulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 94451901
N-piperidin-1-ylsulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 71937981
trans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 94188351
N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113497940
N-(2-bromophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 47244785
N-[(2-bromophenyl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583720
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid
CID 104544073

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(1-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(1-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 164640795) is trans-(1S,2S)-N-(1-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(1-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(1-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is CCC(c1ccccc1)S(=O)(=O)NC(=O)[C@H]1CCCC[C@@H]1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-N-(1-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is XYHRXBWCIZQWCT-ZYOSVBKOSA-N. The full InChI is InChI=1S/C17H22F3NO3S/c1-2-15(12-8-4-3-5-9-12)25(23,24)21-16(22)13-10-6-7-11-14(13)17(18,19)20/h3-5,8-9,13-15H,2,6-7,10-11H2,1H3,(H,21,22)/t13-,14-,15?/m0/s1.
What are the key properties of trans-(1S,2S)-N-(1-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
trans-(1S,2S)-N-(1-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 377.43 g/mol, XLogP of 3.95, 5 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-phenylpropylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 164640795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).