4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline

C17H17ClFN5 — CID 86969359

IUPAC4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline
SMILESFc1c(N2CCCC(Cn3cncn3)C2)ccc2c(Cl)ccnc12
InChIInChI=1S/C17H17ClFN5/c18-14-5-6-21-17-13(14)3-4-15(16(17)19)23-7-1-2-12(8-23)9-24-11-20-10-22-24/h3-6,10-12H,1-2,7-9H2
InChIKeyBRHPQLAAWOZQIE-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.54
Rot. Bonds3

About 4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline

4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline (PubChem CID 86969359) has the molecular formula C17H17ClFN5 and a molecular weight of 345.81 g/mol. Its IUPAC name is 4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline.

Molecular Properties

Compound Name4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline
PubChem CID86969359
Molecular FormulaC17H17ClFN5
Molecular Weight345.81 g/mol
Exact Mass345.12
IUPAC Name4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline
SMILESFc1c(N2CCCC(Cn3cncn3)C2)ccc2c(Cl)ccnc12
InChIInChI=1S/C17H17ClFN5/c18-14-5-6-21-17-13(14)3-4-15(16(17)19)23-7-1-2-12(8-23)9-24-11-20-10-22-24/h3-6,10-12H,1-2,7-9H2
InChIKeyBRHPQLAAWOZQIE-UHFFFAOYSA-N
XLogP3.54
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-8-fluoroquinolin-7-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305703
2-[1-(4-chloro-8-fluoroquinolin-7-yl)piperidin-3-yl]oxyethanol
CID 133315310
5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 133321116
3,5-dichloro-2-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyridine
CID 124851075
6-fluoro-2-methyl-4-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline
CID 133388694
5-chloro-2-methoxy-4-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine
CID 167788544
5-fluoro-8-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoline
CID 95309916
1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 133454657
3-fluoro-2-methoxy-4-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyridine
CID 167940513
2-pyridin-4-yl-4-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 133321105
5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
CID 133334716
5-methyl-7-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 95323188

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline?
The IUPAC name of 4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline (CID 86969359) is 4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline.
What is the SMILES notation for 4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline?
The canonical SMILES for 4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline is Fc1c(N2CCCC(Cn3cncn3)C2)ccc2c(Cl)ccnc12.
What is the InChIKey of 4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline?
The InChIKey is BRHPQLAAWOZQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5/c18-14-5-6-21-17-13(14)3-4-15(16(17)19)23-7-1-2-12(8-23)9-24-11-20-10-22-24/h3-6,10-12H,1-2,7-9H2.
What are the key properties of 4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline?
4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline has a molecular weight of 345.81 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline is sourced from PubChem (CID 86969359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).