methyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate

C24H20F3NO4 — CID 69115074

IUPACmethyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1cc(F)c(F)cc1F)N(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H20F3NO4/c1-31-23(29)22(13-17-12-20(26)21(27)14-19(17)25)28(18-10-6-3-7-11-18)24(30)32-15-16-8-4-2-5-9-16/h2-12,14,22H,13,15H2,1H3/t22-/m1/s1
InChIKeyFJRMVFSHTQDATO-JOCHJYFZSA-N
MW443.42 g/mol
LogP5.03
Rot. Bonds7

About methyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate

methyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate (PubChem CID 69115074) has the molecular formula C24H20F3NO4 and a molecular weight of 443.42 g/mol. Its IUPAC name is methyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate
PubChem CID69115074
Molecular FormulaC24H20F3NO4
Molecular Weight443.42 g/mol
Exact Mass443.13
IUPAC Namemethyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1cc(F)c(F)cc1F)N(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H20F3NO4/c1-31-23(29)22(13-17-12-20(26)21(27)14-19(17)25)28(18-10-6-3-7-11-18)24(30)32-15-16-8-4-2-5-9-16/h2-12,14,22H,13,15H2,1H3/t22-/m1/s1
InChIKeyFJRMVFSHTQDATO-JOCHJYFZSA-N
XLogP5.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate?
The IUPAC name of methyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate (CID 69115074) is methyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate?
The canonical SMILES for methyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate is COC(=O)[C@@H](Cc1cc(F)c(F)cc1F)N(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate?
The InChIKey is FJRMVFSHTQDATO-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H20F3NO4/c1-31-23(29)22(13-17-12-20(26)21(27)14-19(17)25)28(18-10-6-3-7-11-18)24(30)32-15-16-8-4-2-5-9-16/h2-12,14,22H,13,15H2,1H3/t22-/m1/s1.
What are the key properties of methyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate?
methyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate has a molecular weight of 443.42 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate is sourced from PubChem (CID 69115074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).