(6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate

C24H23ClF3N3O2 — CID 20571383

IUPAC(6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate
SMILES[H]/N=C(\OCc1cccc(Oc2ccccc2)n1)C(Nc1ccc(C(F)(F)F)cc1Cl)C(C)C
InChIInChI=1S/C24H23ClF3N3O2/c1-15(2)22(31-20-12-11-16(13-19(20)25)24(26,27)28)23(29)32-14-17-7-6-10-21(30-17)33-18-8-4-3-5-9-18/h3-13,15,22,29,31H,14H2,1-2H3/b29-23-
InChIKeySSYRPJXQEXEHOO-FAJYDZGRSA-N
MW477.91 g/mol
LogP7.18
Rot. Bonds8

About (6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate

(6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate (PubChem CID 20571383) has the molecular formula C24H23ClF3N3O2 and a molecular weight of 477.91 g/mol. Its IUPAC name is (6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate.

Molecular Properties

Compound Name(6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate
PubChem CID20571383
Molecular FormulaC24H23ClF3N3O2
Molecular Weight477.91 g/mol
Exact Mass477.14
IUPAC Name(6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate
SMILES[H]/N=C(\OCc1cccc(Oc2ccccc2)n1)C(Nc1ccc(C(F)(F)F)cc1Cl)C(C)C
InChIInChI=1S/C24H23ClF3N3O2/c1-15(2)22(31-20-12-11-16(13-19(20)25)24(26,27)28)23(29)32-14-17-7-6-10-21(30-17)33-18-8-4-3-5-9-18/h3-13,15,22,29,31H,14H2,1-2H3/b29-23-
InChIKeySSYRPJXQEXEHOO-FAJYDZGRSA-N
XLogP7.18
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.91
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate?
The IUPAC name of (6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate (CID 20571383) is (6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate.
What is the SMILES notation for (6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate?
The canonical SMILES for (6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate is [H]/N=C(\OCc1cccc(Oc2ccccc2)n1)C(Nc1ccc(C(F)(F)F)cc1Cl)C(C)C.
What is the InChIKey of (6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate?
The InChIKey is SSYRPJXQEXEHOO-FAJYDZGRSA-N. The full InChI is InChI=1S/C24H23ClF3N3O2/c1-15(2)22(31-20-12-11-16(13-19(20)25)24(26,27)28)23(29)32-14-17-7-6-10-21(30-17)33-18-8-4-3-5-9-18/h3-13,15,22,29,31H,14H2,1-2H3/b29-23-.
What are the key properties of (6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate?
(6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate has a molecular weight of 477.91 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenoxy-2-pyridinyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate is sourced from PubChem (CID 20571383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).