7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C22H22BrF4N5 — CID 156817967

IUPAC7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(Br)c1
InChIInChI=1S/C22H22BrF4N5/c23-17-12-16(24)3-4-18(17)31-9-7-30(8-10-31)13-15-5-6-32-19(11-14-1-2-14)28-29-21(32)20(15)22(25,26)27/h3-6,12,14H,1-2,7-11,13H2
InChIKeyNBJSLHAKXSKYOI-UHFFFAOYSA-N
MW512.35 g/mol
LogP4.92
Rot. Bonds5

About 7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 156817967) has the molecular formula C22H22BrF4N5 and a molecular weight of 512.35 g/mol. Its IUPAC name is 7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID156817967
Molecular FormulaC22H22BrF4N5
Molecular Weight512.35 g/mol
Exact Mass511.10
IUPAC Name7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(Br)c1
InChIInChI=1S/C22H22BrF4N5/c23-17-12-16(24)3-4-18(17)31-9-7-30(8-10-31)13-15-5-6-32-19(11-14-1-2-14)28-29-21(32)20(15)22(25,26)27/h3-6,12,14H,1-2,7-11,13H2
InChIKeyNBJSLHAKXSKYOI-UHFFFAOYSA-N
XLogP4.92
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.35
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 156817967) is 7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(Br)c1.
What is the InChIKey of 7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is NBJSLHAKXSKYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF4N5/c23-17-12-16(24)3-4-18(17)31-9-7-30(8-10-31)13-15-5-6-32-19(11-14-1-2-14)28-29-21(32)20(15)22(25,26)27/h3-6,12,14H,1-2,7-11,13H2.
What are the key properties of 7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 512.35 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 156817967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).