[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate

C18H21F3N2O4 — CID 7838244

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H21F3N2O4/c1-11-6-2-5-9-14(11)22-17(26)23-15(24)10-27-16(25)12-7-3-4-8-13(12)18(19,20)21/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3,(H2,22,23,24,26)/t11-,14+/m1/s1
InChIKeyWIDGZMZLVOXZIA-RISCZKNCSA-N
MW386.37 g/mol
LogP3.27
Rot. Bonds4

About [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate

[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate (PubChem CID 7838244) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
PubChem CID7838244
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H21F3N2O4/c1-11-6-2-5-9-14(11)22-17(26)23-15(24)10-27-16(25)12-7-3-4-8-13(12)18(19,20)21/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3,(H2,22,23,24,26)/t11-,14+/m1/s1
InChIKeyWIDGZMZLVOXZIA-RISCZKNCSA-N
XLogP3.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7798258
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-1-carboxylate
CID 8707372
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 11929185
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867736
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503502
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7951623
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8663718
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837558
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817230
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980769
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987406
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753225

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate (CID 7838244) is [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate is C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is WIDGZMZLVOXZIA-RISCZKNCSA-N. The full InChI is InChI=1S/C18H21F3N2O4/c1-11-6-2-5-9-14(11)22-17(26)23-15(24)10-27-16(25)12-7-3-4-8-13(12)18(19,20)21/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3,(H2,22,23,24,26)/t11-,14+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate has a molecular weight of 386.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 7838244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).