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

C25H20ClF4N3O3 — CID 54081787

IUPAC[cyano-[6-(2-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(Oc2ccccc2F)n1
InChIInChI=1S/C25H20ClF4N3O3/c1-14(2)23(33-18-11-10-15(12-16(18)26)25(28,29)30)24(34)36-21(13-31)19-7-5-9-22(32-19)35-20-8-4-3-6-17(20)27/h3-12,14,21,23,33H,1-2H3
InChIKeyMNQHRWNZYGRVPP-UHFFFAOYSA-N
MW521.90 g/mol
LogP6.93
Rot. Bonds8

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

[cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 54081787) has the molecular formula C25H20ClF4N3O3 and a molecular weight of 521.90 g/mol. Its IUPAC name is [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name[cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID54081787
Molecular FormulaC25H20ClF4N3O3
Molecular Weight521.90 g/mol
Exact Mass521.11
IUPAC Name[cyano-[6-(2-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(Oc2ccccc2F)n1
InChIInChI=1S/C25H20ClF4N3O3/c1-14(2)23(33-18-11-10-15(12-16(18)26)25(28,29)30)24(34)36-21(13-31)19-7-5-9-22(32-19)35-20-8-4-3-6-17(20)27/h3-12,14,21,23,33H,1-2H3
InChIKeyMNQHRWNZYGRVPP-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

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Frequently Asked Questions

What is the IUPAC name of [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 54081787) is [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for [cyano-[6-(2-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(Oc2ccccc2F)n1.
What is the InChIKey of [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is MNQHRWNZYGRVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N3O3/c1-14(2)23(33-18-11-10-15(12-16(18)26)25(28,29)30)24(34)36-21(13-31)19-7-5-9-22(32-19)35-20-8-4-3-6-17(20)27/h3-12,14,21,23,33H,1-2H3.
What are the key properties of [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
[cyano-[6-(2-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-(2-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 54081787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).