methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C18H13ClF6N2O4 — CID 45493078

IUPACmethyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1ccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C18H13ClF6N2O4/c1-31-14(28)16(30,18(23,24)25)9-2-5-11(6-3-9)26-15(29)27-13-7-4-10(19)8-12(13)17(20,21)22/h2-8,30H,1H3,(H2,26,27,29)
InChIKeyZOBHVQRLWBVMQM-UHFFFAOYSA-N
MW470.75 g/mol
LogP4.93
Rot. Bonds4

About methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 45493078) has the molecular formula C18H13ClF6N2O4 and a molecular weight of 470.75 g/mol. Its IUPAC name is methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID45493078
Molecular FormulaC18H13ClF6N2O4
Molecular Weight470.75 g/mol
Exact Mass470.05
IUPAC Namemethyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1ccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C18H13ClF6N2O4/c1-31-14(28)16(30,18(23,24)25)9-2-5-11(6-3-9)26-15(29)27-13-7-4-10(19)8-12(13)17(20,21)22/h2-8,30H,1H3,(H2,26,27,29)
InChIKeyZOBHVQRLWBVMQM-UHFFFAOYSA-N
XLogP4.93
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.75
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate with MolForge

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Related Compounds

methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2817861
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
CID 7013170
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 108992359
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)urea
CID 108866565
methyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 134821512
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2,4-dimethoxyphenyl)urea
CID 108992212
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)propan-2-yl]urea
CID 113216560
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 108894207
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103029050
N-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287302

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 45493078) is methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)C(O)(c1ccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is ZOBHVQRLWBVMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF6N2O4/c1-31-14(28)16(30,18(23,24)25)9-2-5-11(6-3-9)26-15(29)27-13-7-4-10(19)8-12(13)17(20,21)22/h2-8,30H,1H3,(H2,26,27,29).
What are the key properties of methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 470.75 g/mol, XLogP of 4.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 45493078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).