[2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate

C24H20F3NO4 — CID 164675000

IUPAC[2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate
SMILESO=COC(CN(C(=O)OCc1ccccc1)C(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20F3NO4/c25-24(26,27)28(23(30)31-16-18-7-3-1-4-8-18)15-22(32-17-29)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,17,22H,15-16H2
InChIKeyAPUDICTYXZHGQB-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.73
Rot. Bonds8

About [2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate

[2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate (PubChem CID 164675000) has the molecular formula C24H20F3NO4 and a molecular weight of 443.42 g/mol. Its IUPAC name is [2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate.

Molecular Properties

Compound Name[2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate
PubChem CID164675000
Molecular FormulaC24H20F3NO4
Molecular Weight443.42 g/mol
Exact Mass443.13
IUPAC Name[2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate
SMILESO=COC(CN(C(=O)OCc1ccccc1)C(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20F3NO4/c25-24(26,27)28(23(30)31-16-18-7-3-1-4-8-18)15-22(32-17-29)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,17,22H,15-16H2
InChIKeyAPUDICTYXZHGQB-UHFFFAOYSA-N
XLogP5.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate?
The IUPAC name of [2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate (CID 164675000) is [2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate.
What is the SMILES notation for [2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate?
The canonical SMILES for [2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate is O=COC(CN(C(=O)OCc1ccccc1)C(F)(F)F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate?
The InChIKey is APUDICTYXZHGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4/c25-24(26,27)28(23(30)31-16-18-7-3-1-4-8-18)15-22(32-17-29)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,17,22H,15-16H2.
What are the key properties of [2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate?
[2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate has a molecular weight of 443.42 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate is sourced from PubChem (CID 164675000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).