2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide

C15H17F3N2O2 — CID 99589594

IUPAC2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide
SMILESCNC(=O)[C@H]1CCCC[C@H]1NC(=O)c1c(F)ccc(F)c1F
InChIInChI=1S/C15H17F3N2O2/c1-19-14(21)8-4-2-3-5-11(8)20-15(22)12-9(16)6-7-10(17)13(12)18/h6-8,11H,2-5H2,1H3,(H,19,21)(H,20,22)/t8-,11+/m0/s1
InChIKeyYWARDQHVRUNOFO-GZMMTYOYSA-N
MW314.31 g/mol
LogP2.14
Rot. Bonds3

About 2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide

2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide (PubChem CID 99589594) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide
PubChem CID99589594
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide
SMILESCNC(=O)[C@H]1CCCC[C@H]1NC(=O)c1c(F)ccc(F)c1F
InChIInChI=1S/C15H17F3N2O2/c1-19-14(21)8-4-2-3-5-11(8)20-15(22)12-9(16)6-7-10(17)13(12)18/h6-8,11H,2-5H2,1H3,(H,19,21)(H,20,22)/t8-,11+/m0/s1
InChIKeyYWARDQHVRUNOFO-GZMMTYOYSA-N
XLogP2.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]-3-methylsulfanylthiophene-2-carboxamide
CID 97062231
N-[2-(aminomethyl)cyclohexyl]-2,6-difluoro-3-methylbenzamide
CID 82816320
trans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide
CID 99697543
N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide
CID 79758988
3-amino-N-cyclopentyl-2,6-difluorobenzamide
CID 79768023
2,3,4,5,6-pentafluoro-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 102739213
2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide
CID 86816211
2,3,6-trifluoro-N-[(1R,3S)-3-methylsulfanylcyclopentyl]benzamide
CID 99616260
2-fluoro-6-hydroxy-N-(2-hydroxycyclohexyl)benzamide
CID 104920401
cis-(1S,2R)-2-hydroxy-N-methylcyclohexane-1-carboxamide
CID 131089330
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2,6-difluorobenzamide
CID 124811505
methyl N-[3-[[2-(methylcarbamoyl)cyclopentyl]carbamoyl]phenyl]carbamate
CID 75395789

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide?
The IUPAC name of 2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide (CID 99589594) is 2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide.
What is the SMILES notation for 2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide?
The canonical SMILES for 2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide is CNC(=O)[C@H]1CCCC[C@H]1NC(=O)c1c(F)ccc(F)c1F.
What is the InChIKey of 2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide?
The InChIKey is YWARDQHVRUNOFO-GZMMTYOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-19-14(21)8-4-2-3-5-11(8)20-15(22)12-9(16)6-7-10(17)13(12)18/h6-8,11H,2-5H2,1H3,(H,19,21)(H,20,22)/t8-,11+/m0/s1.
What are the key properties of 2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide?
2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide has a molecular weight of 314.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide is sourced from PubChem (CID 99589594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).