8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline

C24H22F5N7 — CID 118720079

IUPAC8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline
SMILESFC(F)c1cccc2c(-n3cc(CN4CCN(Cc5ccncc5)CC4)nn3)cc(C(F)(F)F)nc12
InChIInChI=1S/C24H22F5N7/c25-23(26)19-3-1-2-18-20(12-21(24(27,28)29)31-22(18)19)36-15-17(32-33-36)14-35-10-8-34(9-11-35)13-16-4-6-30-7-5-16/h1-7,12,15,23H,8-11,13-14H2
InChIKeyKTNMRSYYODTDLF-UHFFFAOYSA-N
MW503.48 g/mol
LogP4.48
Rot. Bonds6

About 8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline

8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline (PubChem CID 118720079) has the molecular formula C24H22F5N7 and a molecular weight of 503.48 g/mol. Its IUPAC name is 8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline
PubChem CID118720079
Molecular FormulaC24H22F5N7
Molecular Weight503.48 g/mol
Exact Mass503.19
IUPAC Name8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline
SMILESFC(F)c1cccc2c(-n3cc(CN4CCN(Cc5ccncc5)CC4)nn3)cc(C(F)(F)F)nc12
InChIInChI=1S/C24H22F5N7/c25-23(26)19-3-1-2-18-20(12-21(24(27,28)29)31-22(18)19)36-15-17(32-33-36)14-35-10-8-34(9-11-35)13-16-4-6-30-7-5-16/h1-7,12,15,23H,8-11,13-14H2
InChIKeyKTNMRSYYODTDLF-UHFFFAOYSA-N
XLogP4.48
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline?
The IUPAC name of 8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline (CID 118720079) is 8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline?
The canonical SMILES for 8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline is FC(F)c1cccc2c(-n3cc(CN4CCN(Cc5ccncc5)CC4)nn3)cc(C(F)(F)F)nc12.
What is the InChIKey of 8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline?
The InChIKey is KTNMRSYYODTDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N7/c25-23(26)19-3-1-2-18-20(12-21(24(27,28)29)31-22(18)19)36-15-17(32-33-36)14-35-10-8-34(9-11-35)13-16-4-6-30-7-5-16/h1-7,12,15,23H,8-11,13-14H2.
What are the key properties of 8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline?
8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline has a molecular weight of 503.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(difluoromethyl)-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]triazol-1-yl]-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 118720079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).