[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate

C18H21F3N2O4 — CID 7506538

IUPAC[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
SMILESC[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C18H21F3N2O4/c1-11(15(24)23-17(26)22-14-8-3-2-4-9-14)27-16(25)12-6-5-7-13(10-12)18(19,20)21/h5-7,10-11,14H,2-4,8-9H2,1H3,(H2,22,23,24,26)/t11-/m0/s1
InChIKeyLZEMIAITKFVEPV-NSHDSACASA-N
MW386.37 g/mol
LogP3.41
Rot. Bonds4

About [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate (PubChem CID 7506538) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
PubChem CID7506538
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
SMILESC[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C18H21F3N2O4/c1-11(15(24)23-17(26)22-14-8-3-2-4-9-14)27-16(25)12-6-5-7-13(10-12)18(19,20)21/h5-7,10-11,14H,2-4,8-9H2,1H3,(H2,22,23,24,26)/t11-/m0/s1
InChIKeyLZEMIAITKFVEPV-NSHDSACASA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 98418982
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065157
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998692
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 18274282
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 40616563
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749163
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732402
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 55358871
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213942
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987385
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133587
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate (CID 7506538) is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate is C[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is LZEMIAITKFVEPV-NSHDSACASA-N. The full InChI is InChI=1S/C18H21F3N2O4/c1-11(15(24)23-17(26)22-14-8-3-2-4-9-14)27-16(25)12-6-5-7-13(10-12)18(19,20)21/h5-7,10-11,14H,2-4,8-9H2,1H3,(H2,22,23,24,26)/t11-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 386.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 7506538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).