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

C24H21ClF4N2O3 — CID 23337845

IUPAC[6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCc1cccc(Oc2ccc(F)cc2)n1
InChIInChI=1S/C24H21ClF4N2O3/c1-14(2)22(31-20-11-6-15(12-19(20)25)24(27,28)29)23(32)33-13-17-4-3-5-21(30-17)34-18-9-7-16(26)8-10-18/h3-12,14,22,31H,13H2,1-2H3
InChIKeyMBJIBZQFOHBMTR-UHFFFAOYSA-N
MW496.89 g/mol
LogP6.87
Rot. Bonds8

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

[6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 23337845) has the molecular formula C24H21ClF4N2O3 and a molecular weight of 496.89 g/mol. Its IUPAC name is [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name[6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID23337845
Molecular FormulaC24H21ClF4N2O3
Molecular Weight496.89 g/mol
Exact Mass496.12
IUPAC Name[6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCc1cccc(Oc2ccc(F)cc2)n1
InChIInChI=1S/C24H21ClF4N2O3/c1-14(2)22(31-20-11-6-15(12-19(20)25)24(27,28)29)23(32)33-13-17-4-3-5-21(30-17)34-18-9-7-16(26)8-10-18/h3-12,14,22,31H,13H2,1-2H3
InChIKeyMBJIBZQFOHBMTR-UHFFFAOYSA-N
XLogP6.87
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.89
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 23337845) is [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCc1cccc(Oc2ccc(F)cc2)n1.
What is the InChIKey of [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is MBJIBZQFOHBMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF4N2O3/c1-14(2)22(31-20-11-6-15(12-19(20)25)24(27,28)29)23(32)33-13-17-4-3-5-21(30-17)34-18-9-7-16(26)8-10-18/h3-12,14,22,31H,13H2,1-2H3.
What are the key properties of [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
[6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate has a molecular weight of 496.89 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 23337845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).