methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C17H21F3N2O4 — CID 3767936

IUPACmethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1ccc(NC(=O)NC2CCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C17H21F3N2O4/c1-26-14(23)16(25,17(18,19)20)11-7-9-13(10-8-11)22-15(24)21-12-5-3-2-4-6-12/h7-10,12,25H,2-6H2,1H3,(H2,21,22,24)
InChIKeyVYRZXLDNMXYUCX-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.06
Rot. Bonds4

About methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 3767936) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID3767936
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Namemethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1ccc(NC(=O)NC2CCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C17H21F3N2O4/c1-26-14(23)16(25,17(18,19)20)11-7-9-13(10-8-11)22-15(24)21-12-5-3-2-4-6-12/h7-10,12,25H,2-6H2,1H3,(H2,21,22,24)
InChIKeyVYRZXLDNMXYUCX-UHFFFAOYSA-N
XLogP3.06
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 3767936) is methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)C(O)(c1ccc(NC(=O)NC2CCCCC2)cc1)C(F)(F)F.
What is the InChIKey of methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is VYRZXLDNMXYUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-26-14(23)16(25,17(18,19)20)11-7-9-13(10-8-11)22-15(24)21-12-5-3-2-4-6-12/h7-10,12,25H,2-6H2,1H3,(H2,21,22,24).
What are the key properties of methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 374.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 3767936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).