[cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

C25H20ClF4N3O3 — CID 54101824

IUPAC[cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2cccc(F)c2)n1
InChIInChI=1S/C25H20ClF4N3O3/c1-14(2)23(33-19-10-9-15(11-18(19)26)25(28,29)30)24(34)36-21(13-31)20-7-4-8-22(32-20)35-17-6-3-5-16(27)12-17/h3-12,14,21,23,33H,1-2H3
InChIKeyNAZXCSMXBJZJDY-UHFFFAOYSA-N
MW521.90 g/mol
LogP6.93
Rot. Bonds8

About [cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

[cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 54101824) has the molecular formula C25H20ClF4N3O3 and a molecular weight of 521.90 g/mol. Its IUPAC name is [cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name[cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID54101824
Molecular FormulaC25H20ClF4N3O3
Molecular Weight521.90 g/mol
Exact Mass521.11
IUPAC Name[cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2cccc(F)c2)n1
InChIInChI=1S/C25H20ClF4N3O3/c1-14(2)23(33-19-10-9-15(11-18(19)26)25(28,29)30)24(34)36-21(13-31)20-7-4-8-22(32-20)35-17-6-3-5-16(27)12-17/h3-12,14,21,23,33H,1-2H3
InChIKeyNAZXCSMXBJZJDY-UHFFFAOYSA-N
XLogP6.93
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.90
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate 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 [cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of [cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 54101824) is [cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for [cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for [cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2cccc(F)c2)n1.
What is the InChIKey of [cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is NAZXCSMXBJZJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N3O3/c1-14(2)23(33-19-10-9-15(11-18(19)26)25(28,29)30)24(34)36-21(13-31)20-7-4-8-22(32-20)35-17-6-3-5-16(27)12-17/h3-12,14,21,23,33H,1-2H3.
What are the key properties of [cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
[cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate has a molecular weight of 521.90 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 54101824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).