2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate

C25H20F6N2O2 — CID 168823491

IUPAC2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate
SMILESC=C(c1nc(-c2ccc(F)cc2)c(F)c(C(C)(C)OC(=O)NCc2ccccc2)c1F)C(F)(F)F
InChIInChI=1S/C25H20F6N2O2/c1-14(25(29,30)31)21-19(27)18(20(28)22(33-21)16-9-11-17(26)12-10-16)24(2,3)35-23(34)32-13-15-7-5-4-6-8-15/h4-12H,1,13H2,2-3H3,(H,32,34)
InChIKeyALIMOHNGVNROSQ-UHFFFAOYSA-N
MW494.44 g/mol
LogP6.90
Rot. Bonds6

About 2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate

2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate (PubChem CID 168823491) has the molecular formula C25H20F6N2O2 and a molecular weight of 494.44 g/mol. Its IUPAC name is 2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate.

Molecular Properties

Compound Name2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate
PubChem CID168823491
Molecular FormulaC25H20F6N2O2
Molecular Weight494.44 g/mol
Exact Mass494.14
IUPAC Name2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate
SMILESC=C(c1nc(-c2ccc(F)cc2)c(F)c(C(C)(C)OC(=O)NCc2ccccc2)c1F)C(F)(F)F
InChIInChI=1S/C25H20F6N2O2/c1-14(25(29,30)31)21-19(27)18(20(28)22(33-21)16-9-11-17(26)12-10-16)24(2,3)35-23(34)32-13-15-7-5-4-6-8-15/h4-12H,1,13H2,2-3H3,(H,32,34)
InChIKeyALIMOHNGVNROSQ-UHFFFAOYSA-N
XLogP6.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.44
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate?
The IUPAC name of 2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate (CID 168823491) is 2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate.
What is the SMILES notation for 2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate?
The canonical SMILES for 2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate is C=C(c1nc(-c2ccc(F)cc2)c(F)c(C(C)(C)OC(=O)NCc2ccccc2)c1F)C(F)(F)F.
What is the InChIKey of 2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate?
The InChIKey is ALIMOHNGVNROSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N2O2/c1-14(25(29,30)31)21-19(27)18(20(28)22(33-21)16-9-11-17(26)12-10-16)24(2,3)35-23(34)32-13-15-7-5-4-6-8-15/h4-12H,1,13H2,2-3H3,(H,32,34).
What are the key properties of 2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate?
2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate has a molecular weight of 494.44 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl N-benzylcarbamate is sourced from PubChem (CID 168823491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).