7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C22H23F5N4 — CID 57470419

IUPAC7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCCc1nnc2c(C(F)(F)F)c(CN3CCC(c4ccc(F)cc4F)CC3)ccn12
InChIInChI=1S/C22H23F5N4/c1-2-3-19-28-29-21-20(22(25,26)27)15(8-11-31(19)21)13-30-9-6-14(7-10-30)17-5-4-16(23)12-18(17)24/h4-5,8,11-12,14H,2-3,6-7,9-10,13H2,1H3
InChIKeyLHTFRUQPCHTXOM-UHFFFAOYSA-N
MW438.44 g/mol
LogP5.36
Rot. Bonds5

About 7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 57470419) has the molecular formula C22H23F5N4 and a molecular weight of 438.44 g/mol. Its IUPAC name is 7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID57470419
Molecular FormulaC22H23F5N4
Molecular Weight438.44 g/mol
Exact Mass438.18
IUPAC Name7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCCc1nnc2c(C(F)(F)F)c(CN3CCC(c4ccc(F)cc4F)CC3)ccn12
InChIInChI=1S/C22H23F5N4/c1-2-3-19-28-29-21-20(22(25,26)27)15(8-11-31(19)21)13-30-9-6-14(7-10-30)17-5-4-16(23)12-18(17)24/h4-5,8,11-12,14H,2-3,6-7,9-10,13H2,1H3
InChIKeyLHTFRUQPCHTXOM-UHFFFAOYSA-N
XLogP5.36
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 57470419) is 7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is CCCc1nnc2c(C(F)(F)F)c(CN3CCC(c4ccc(F)cc4F)CC3)ccn12.
What is the InChIKey of 7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is LHTFRUQPCHTXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N4/c1-2-3-19-28-29-21-20(22(25,26)27)15(8-11-31(19)21)13-30-9-6-14(7-10-30)17-5-4-16(23)12-18(17)24/h4-5,8,11-12,14H,2-3,6-7,9-10,13H2,1H3.
What are the key properties of 7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 438.44 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 57470419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).