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

C18H23F3N2O4 — CID 2967971

IUPACethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1ccc(NC(=O)NC2CCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C18H23F3N2O4/c1-2-27-15(24)17(26,18(19,20)21)12-8-10-14(11-9-12)23-16(25)22-13-6-4-3-5-7-13/h8-11,13,26H,2-7H2,1H3,(H2,22,23,25)
InChIKeyXVNMWTYVELHPHA-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.45
Rot. Bonds5

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

ethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2967971) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is ethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2967971
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Nameethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1ccc(NC(=O)NC2CCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C18H23F3N2O4/c1-2-27-15(24)17(26,18(19,20)21)12-8-10-14(11-9-12)23-16(25)22-13-6-4-3-5-7-13/h8-11,13,26H,2-7H2,1H3,(H2,22,23,25)
InChIKeyXVNMWTYVELHPHA-UHFFFAOYSA-N
XLogP3.45
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbonylamino)phenyl]propanoate
CID 4587302
Methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3767936
5-((Morpholine-4-carbonyl)-(4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl)amino)pentanoic acid methyl ester
CID 10206413
Ethyl 3,3,3-trifluoro-2-hydroxy-2-{4-[(methylcarbamoyl)amino]phenyl}propanoate
CID 2817827
Ethyl 2-{4-[(ethoxycarbonyl)(methyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
CID 2817811
Methyl 3,3,3-trifluoro-2-hydroxy-2-{4-[(isopropoxycarbonyl)(methyl)amino]phenyl}propanoate
CID 2829549
Methyl 2-{4-[(ethoxycarbonyl)(methyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829550
Methyl 2-{4-[(ethoxycarbonyl)(ethyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829554
Ethyl 2-{4-[(ethoxycarbonyl)(ethyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829560
Methyl 2-{4-[(butylcarbamoyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
CID 660191
Methyl 3,3,3-trifluoro-2-hydroxy-2-{4-[(methylcarbamoyl)amino]phenyl}propanoate
CID 2817826
Methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate
CID 3801673

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 2967971) is ethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1ccc(NC(=O)NC2CCCCC2)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is XVNMWTYVELHPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c1-2-27-15(24)17(26,18(19,20)21)12-8-10-14(11-9-12)23-16(25)22-13-6-4-3-5-7-13/h8-11,13,26H,2-7H2,1H3,(H2,22,23,25).
What are the key properties of ethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 388.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2967971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).