2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine

C32H25F6N7O — CID 159789549

IUPAC2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine
SMILESFC(F)(F)c1ccc(CCc2cnccc2-c2nn[nH]n2)cc1.[C-]#[N+]CC(=O)c1ccncc1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O.C15H12F3N5/c1-21-11-16(23)15-8-9-22-10-13(15)5-2-12-3-6-14(7-4-12)17(18,19)20;16-15(17,18)12-5-2-10(3-6-12)1-4-11-9-19-8-7-13(11)14-20-22-23-21-14/h3-4,6-10H,2,5,11H2;2-3,5-9H,1,4H2,(H,20,21,22,23)
InChIKeyNIJNPQABENMJFI-UHFFFAOYSA-N
MW637.59 g/mol
LogP7.05
Rot. Bonds9

About 2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine

2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine (PubChem CID 159789549) has the molecular formula C32H25F6N7O and a molecular weight of 637.59 g/mol. Its IUPAC name is 2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine.

Molecular Properties

Compound Name2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine
PubChem CID159789549
Molecular FormulaC32H25F6N7O
Molecular Weight637.59 g/mol
Exact Mass637.20
IUPAC Name2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine
SMILESFC(F)(F)c1ccc(CCc2cnccc2-c2nn[nH]n2)cc1.[C-]#[N+]CC(=O)c1ccncc1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O.C15H12F3N5/c1-21-11-16(23)15-8-9-22-10-13(15)5-2-12-3-6-14(7-4-12)17(18,19)20;16-15(17,18)12-5-2-10(3-6-12)1-4-11-9-19-8-7-13(11)14-20-22-23-21-14/h3-4,6-10H,2,5,11H2;2-3,5-9H,1,4H2,(H,20,21,22,23)
InChIKeyNIJNPQABENMJFI-UHFFFAOYSA-N
XLogP7.05
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.59
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine?
The IUPAC name of 2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine (CID 159789549) is 2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine.
What is the SMILES notation for 2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine?
The canonical SMILES for 2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine is FC(F)(F)c1ccc(CCc2cnccc2-c2nn[nH]n2)cc1.[C-]#[N+]CC(=O)c1ccncc1CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine?
The InChIKey is NIJNPQABENMJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O.C15H12F3N5/c1-21-11-16(23)15-8-9-22-10-13(15)5-2-12-3-6-14(7-4-12)17(18,19)20;16-15(17,18)12-5-2-10(3-6-12)1-4-11-9-19-8-7-13(11)14-20-22-23-21-14/h3-4,6-10H,2,5,11H2;2-3,5-9H,1,4H2,(H,20,21,22,23).
What are the key properties of 2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine?
2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine has a molecular weight of 637.59 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine is sourced from PubChem (CID 159789549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).