methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C18H16ClF3N2O4 — CID 2817861

IUPACmethyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1ccc(NC(=O)Nc2cccc(Cl)c2)c(C)c1)C(F)(F)F
InChIInChI=1S/C18H16ClF3N2O4/c1-10-8-11(17(27,15(25)28-2)18(20,21)22)6-7-14(10)24-16(26)23-13-5-3-4-12(19)9-13/h3-9,27H,1-2H3,(H2,23,24,26)
InChIKeyQRYCMMPLBPRJLR-UHFFFAOYSA-N
MW416.78 g/mol
LogP4.22
Rot. Bonds4

About methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2817861) has the molecular formula C18H16ClF3N2O4 and a molecular weight of 416.78 g/mol. Its IUPAC name is methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2817861
Molecular FormulaC18H16ClF3N2O4
Molecular Weight416.78 g/mol
Exact Mass416.08
IUPAC Namemethyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1ccc(NC(=O)Nc2cccc(Cl)c2)c(C)c1)C(F)(F)F
InChIInChI=1S/C18H16ClF3N2O4/c1-10-8-11(17(27,15(25)28-2)18(20,21)22)6-7-14(10)24-16(26)23-13-5-3-4-12(19)9-13/h3-9,27H,1-2H3,(H2,23,24,26)
InChIKeyQRYCMMPLBPRJLR-UHFFFAOYSA-N
XLogP4.22
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 45493078
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
CID 7013170
ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate
CID 4641078
1-(3-acetylphenyl)-3-(4-chloro-2-methylphenyl)urea
CID 61346467
1-(2-bromo-4-methylphenyl)-3-(3-chlorophenyl)urea
CID 4549529
methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate
CID 2228342
N-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide
CID 141336547
1-(2-tert-butylphenyl)-3-(3-chlorophenyl)urea
CID 3408863
N-(3-chlorophenyl)-N'-(2,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967805
methyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 134821512
methyl N-(3-chlorophenyl)carbamate
CID 16529
1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)urea
CID 6469067

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 2817861) is methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)C(O)(c1ccc(NC(=O)Nc2cccc(Cl)c2)c(C)c1)C(F)(F)F.
What is the InChIKey of methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is QRYCMMPLBPRJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O4/c1-10-8-11(17(27,15(25)28-2)18(20,21)22)6-7-14(10)24-16(26)23-13-5-3-4-12(19)9-13/h3-9,27H,1-2H3,(H2,23,24,26).
What are the key properties of methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 416.78 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2817861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).