1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid

C16H18ClFN4O2 — CID 122124525

IUPAC1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C16H18ClFN4O2/c1-10-2-3-11(16(23)24)7-21(10)8-12-9-22(20-19-12)13-4-5-15(18)14(17)6-13/h4-6,9-11H,2-3,7-8H2,1H3,(H,23,24)
InChIKeyIMMLSYSZQKXMPV-UHFFFAOYSA-N
MW352.80 g/mol
LogP2.74
Rot. Bonds4

About 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid

1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122124525) has the molecular formula C16H18ClFN4O2 and a molecular weight of 352.80 g/mol. Its IUPAC name is 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122124525
Molecular FormulaC16H18ClFN4O2
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC Name1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C16H18ClFN4O2/c1-10-2-3-11(16(23)24)7-21(10)8-12-9-22(20-19-12)13-4-5-15(18)14(17)6-13/h4-6,9-11H,2-3,7-8H2,1H3,(H,23,24)
InChIKeyIMMLSYSZQKXMPV-UHFFFAOYSA-N
XLogP2.74
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid (CID 122124525) is 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1Cc1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is IMMLSYSZQKXMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O2/c1-10-2-3-11(16(23)24)7-21(10)8-12-9-22(20-19-12)13-4-5-15(18)14(17)6-13/h4-6,9-11H,2-3,7-8H2,1H3,(H,23,24).
What are the key properties of 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid?
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 352.80 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).