cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate

C29H21F3N2O2 — CID 21333298

IUPACcyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate
SMILESCc1cc(C(c2ccccc2)(c2ccccc2)c2ccc(C(F)(F)F)cc2)cnc1C(=O)OCC#N
InChIInChI=1S/C29H21F3N2O2/c1-20-18-25(19-34-26(20)27(35)36-17-16-33)28(21-8-4-2-5-9-21,22-10-6-3-7-11-22)23-12-14-24(15-13-23)29(30,31)32/h2-15,18-19H,17H2,1H3
InChIKeyBWGLNISFTLGMAW-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.47
Rot. Bonds6

About cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate

cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate (PubChem CID 21333298) has the molecular formula C29H21F3N2O2 and a molecular weight of 486.49 g/mol. Its IUPAC name is cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate
PubChem CID21333298
Molecular FormulaC29H21F3N2O2
Molecular Weight486.49 g/mol
Exact Mass486.16
IUPAC Namecyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate
SMILESCc1cc(C(c2ccccc2)(c2ccccc2)c2ccc(C(F)(F)F)cc2)cnc1C(=O)OCC#N
InChIInChI=1S/C29H21F3N2O2/c1-20-18-25(19-34-26(20)27(35)36-17-16-33)28(21-8-4-2-5-9-21,22-10-6-3-7-11-22)23-12-14-24(15-13-23)29(30,31)32/h2-15,18-19H,17H2,1H3
InChIKeyBWGLNISFTLGMAW-UHFFFAOYSA-N
XLogP6.47
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate?
The IUPAC name of cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate (CID 21333298) is cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate.
What is the SMILES notation for cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate?
The canonical SMILES for cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate is Cc1cc(C(c2ccccc2)(c2ccccc2)c2ccc(C(F)(F)F)cc2)cnc1C(=O)OCC#N.
What is the InChIKey of cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate?
The InChIKey is BWGLNISFTLGMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O2/c1-20-18-25(19-34-26(20)27(35)36-17-16-33)28(21-8-4-2-5-9-21,22-10-6-3-7-11-22)23-12-14-24(15-13-23)29(30,31)32/h2-15,18-19H,17H2,1H3.
What are the key properties of cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate?
cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate has a molecular weight of 486.49 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 21333298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).