methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate

C18H15ClF4N2O3 — CID 3787135

IUPACmethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF4N2O3/c1-28-16(26)15(8-10-2-4-11(20)5-3-10)25-17(27)24-12-6-7-14(19)13(9-12)18(21,22)23/h2-7,9,15H,8H2,1H3,(H2,24,25,27)
InChIKeyFRMXPIWBFPHZDT-UHFFFAOYSA-N
MW418.77 g/mol
LogP4.40
Rot. Bonds5

About methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate

methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate (PubChem CID 3787135) has the molecular formula C18H15ClF4N2O3 and a molecular weight of 418.77 g/mol. Its IUPAC name is methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate
PubChem CID3787135
Molecular FormulaC18H15ClF4N2O3
Molecular Weight418.77 g/mol
Exact Mass418.07
IUPAC Namemethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF4N2O3/c1-28-16(26)15(8-10-2-4-11(20)5-3-10)25-17(27)24-12-6-7-14(19)13(9-12)18(21,22)23/h2-7,9,15H,8H2,1H3,(H2,24,25,27)
InChIKeyFRMXPIWBFPHZDT-UHFFFAOYSA-N
XLogP4.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.77
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate with MolForge

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Related Compounds

methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate
CID 3758164
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 26022207
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
N-[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42904742
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide
CID 90676450
methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 97242583
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 2101244
2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-fluorophenyl)acetamide
CID 26438653

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate (CID 3787135) is methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate is COC(=O)C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate?
The InChIKey is FRMXPIWBFPHZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF4N2O3/c1-28-16(26)15(8-10-2-4-11(20)5-3-10)25-17(27)24-12-6-7-14(19)13(9-12)18(21,22)23/h2-7,9,15H,8H2,1H3,(H2,24,25,27).
What are the key properties of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate?
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate has a molecular weight of 418.77 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 3787135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).