4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine

C26H24F3N5 — CID 156622233

IUPAC4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine
SMILESCCc1[nH]c(-c2ccc(C3=CCNCC3)cc2)cc1-n1cc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C26H24F3N5/c1-2-22-25(34-16-24(32-33-34)20-7-9-21(10-8-20)26(27,28)29)15-23(31-22)19-5-3-17(4-6-19)18-11-13-30-14-12-18/h3-11,15-16,30-31H,2,12-14H2,1H3
InChIKeyHVNOXCNHMNPBNS-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.89
Rot. Bonds5

About 4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine

4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 156622233) has the molecular formula C26H24F3N5 and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine
PubChem CID156622233
Molecular FormulaC26H24F3N5
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine
SMILESCCc1[nH]c(-c2ccc(C3=CCNCC3)cc2)cc1-n1cc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C26H24F3N5/c1-2-22-25(34-16-24(32-33-34)20-7-9-21(10-8-20)26(27,28)29)15-23(31-22)19-5-3-17(4-6-19)18-11-13-30-14-12-18/h3-11,15-16,30-31H,2,12-14H2,1H3
InChIKeyHVNOXCNHMNPBNS-UHFFFAOYSA-N
XLogP5.89
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine (CID 156622233) is 4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine is CCc1[nH]c(-c2ccc(C3=CCNCC3)cc2)cc1-n1cc(-c2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is HVNOXCNHMNPBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5/c1-2-22-25(34-16-24(32-33-34)20-7-9-21(10-8-20)26(27,28)29)15-23(31-22)19-5-3-17(4-6-19)18-11-13-30-14-12-18/h3-11,15-16,30-31H,2,12-14H2,1H3.
What are the key properties of 4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine?
4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 463.51 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 156622233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).