1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

C26H22ClF3N2O3 — CID 54085851

IUPAC1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESC#CC(OC(=O)C(Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C26H22ClF3N2O3/c1-4-22(21-11-8-12-23(31-21)34-18-9-6-5-7-10-18)35-25(33)24(16(2)3)32-20-14-13-17(15-19(20)27)26(28,29)30/h1,5-16,22,24,32H,2-3H3
InChIKeyMQJYQAJYZCIHDP-UHFFFAOYSA-N
MW502.92 g/mol
LogP6.90
Rot. Bonds8

About 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 54085851) has the molecular formula C26H22ClF3N2O3 and a molecular weight of 502.92 g/mol. Its IUPAC name is 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID54085851
Molecular FormulaC26H22ClF3N2O3
Molecular Weight502.92 g/mol
Exact Mass502.13
IUPAC Name1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESC#CC(OC(=O)C(Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C26H22ClF3N2O3/c1-4-22(21-11-8-12-23(31-21)34-18-9-6-5-7-10-18)35-25(33)24(16(2)3)32-20-14-13-17(15-19(20)27)26(28,29)30/h1,5-16,22,24,32H,2-3H3
InChIKeyMQJYQAJYZCIHDP-UHFFFAOYSA-N
XLogP6.90
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.92
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 54085851) is 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is C#CC(OC(=O)C(Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)c1cccc(Oc2ccccc2)n1.
What is the InChIKey of 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is MQJYQAJYZCIHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O3/c1-4-22(21-11-8-12-23(31-21)34-18-9-6-5-7-10-18)35-25(33)24(16(2)3)32-20-14-13-17(15-19(20)27)26(28,29)30/h1,5-16,22,24,32H,2-3H3.
What are the key properties of 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate has a molecular weight of 502.92 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 54085851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).