2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine

C38H28Cl2F6N4O2 — CID 170309478

IUPAC2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine
SMILESCc1cc(OCc2ccccc2)cc(-c2cc(C(F)(F)F)cnc2Cl)n1.Cc1cc(OCc2ccccc2)cc(-c2cc(C(F)(F)F)cnc2Cl)n1
InChIInChI=1S/2C19H14ClF3N2O/c2*1-12-7-15(26-11-13-5-3-2-4-6-13)9-17(25-12)16-8-14(19(21,22)23)10-24-18(16)20/h2*2-10H,11H2,1H3
InChIKeyJKVDBVOULGMIJN-UHFFFAOYSA-N
MW757.56 g/mol
LogP11.41
Rot. Bonds8

About 2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine

2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine (PubChem CID 170309478) has the molecular formula C38H28Cl2F6N4O2 and a molecular weight of 757.56 g/mol. Its IUPAC name is 2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine
PubChem CID170309478
Molecular FormulaC38H28Cl2F6N4O2
Molecular Weight757.56 g/mol
Exact Mass756.15
IUPAC Name2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine
SMILESCc1cc(OCc2ccccc2)cc(-c2cc(C(F)(F)F)cnc2Cl)n1.Cc1cc(OCc2ccccc2)cc(-c2cc(C(F)(F)F)cnc2Cl)n1
InChIInChI=1S/2C19H14ClF3N2O/c2*1-12-7-15(26-11-13-5-3-2-4-6-13)9-17(25-12)16-8-14(19(21,22)23)10-24-18(16)20/h2*2-10H,11H2,1H3
InChIKeyJKVDBVOULGMIJN-UHFFFAOYSA-N
XLogP11.41
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.56
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine (CID 170309478) is 2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine is Cc1cc(OCc2ccccc2)cc(-c2cc(C(F)(F)F)cnc2Cl)n1.Cc1cc(OCc2ccccc2)cc(-c2cc(C(F)(F)F)cnc2Cl)n1.
What is the InChIKey of 2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine?
The InChIKey is JKVDBVOULGMIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14ClF3N2O/c2*1-12-7-15(26-11-13-5-3-2-4-6-13)9-17(25-12)16-8-14(19(21,22)23)10-24-18(16)20/h2*2-10H,11H2,1H3.
What are the key properties of 2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine?
2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine has a molecular weight of 757.56 g/mol, XLogP of 11.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(6-methyl-4-phenylmethoxy-2-pyridinyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 170309478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).