methyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate

C26H18F3N3O3S — CID 142094098

IUPACmethyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(COC(c2ccc(C#N)c(-c3ccccc3C(F)(F)F)c2)c2cncs2)nc1
InChIInChI=1S/C26H18F3N3O3S/c1-34-25(33)18-8-9-19(32-12-18)14-35-24(23-13-31-15-36-23)16-6-7-17(11-30)21(10-16)20-4-2-3-5-22(20)26(27,28)29/h2-10,12-13,15,24H,14H2,1H3
InChIKeyXRQCRWWVEVOGFO-UHFFFAOYSA-N
MW509.51 g/mol
LogP6.19
Rot. Bonds7

About methyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate

methyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate (PubChem CID 142094098) has the molecular formula C26H18F3N3O3S and a molecular weight of 509.51 g/mol. Its IUPAC name is methyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate
PubChem CID142094098
Molecular FormulaC26H18F3N3O3S
Molecular Weight509.51 g/mol
Exact Mass509.10
IUPAC Namemethyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(COC(c2ccc(C#N)c(-c3ccccc3C(F)(F)F)c2)c2cncs2)nc1
InChIInChI=1S/C26H18F3N3O3S/c1-34-25(33)18-8-9-19(32-12-18)14-35-24(23-13-31-15-36-23)16-6-7-17(11-30)21(10-16)20-4-2-3-5-22(20)26(27,28)29/h2-10,12-13,15,24H,14H2,1H3
InChIKeyXRQCRWWVEVOGFO-UHFFFAOYSA-N
XLogP6.19
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate (CID 142094098) is methyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(COC(c2ccc(C#N)c(-c3ccccc3C(F)(F)F)c2)c2cncs2)nc1.
What is the InChIKey of methyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate?
The InChIKey is XRQCRWWVEVOGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O3S/c1-34-25(33)18-8-9-19(32-12-18)14-35-24(23-13-31-15-36-23)16-6-7-17(11-30)21(10-16)20-4-2-3-5-22(20)26(27,28)29/h2-10,12-13,15,24H,14H2,1H3.
What are the key properties of methyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate?
methyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate has a molecular weight of 509.51 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 142094098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).