methyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate

C18H15ClF3NO4 — CID 89496794

IUPACmethyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)(c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H15ClF3NO4/c1-26-15(24)17(18(20,21)22,13-8-5-9-14(19)10-13)23-16(25)27-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,23,25)
InChIKeyZMHCKVJBHAJRFT-UHFFFAOYSA-N
MW401.77 g/mol
LogP4.20
Rot. Bonds5

About methyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate

methyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 89496794) has the molecular formula C18H15ClF3NO4 and a molecular weight of 401.77 g/mol. Its IUPAC name is methyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID89496794
Molecular FormulaC18H15ClF3NO4
Molecular Weight401.77 g/mol
Exact Mass401.06
IUPAC Namemethyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)(c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H15ClF3NO4/c1-26-15(24)17(18(20,21)22,13-8-5-9-14(19)10-13)23-16(25)27-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,23,25)
InChIKeyZMHCKVJBHAJRFT-UHFFFAOYSA-N
XLogP4.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate (CID 89496794) is methyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(NC(=O)OCc1ccccc1)(c1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of methyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is ZMHCKVJBHAJRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO4/c1-26-15(24)17(18(20,21)22,13-8-5-9-14(19)10-13)23-16(25)27-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,23,25).
What are the key properties of methyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
methyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 401.77 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 89496794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).