1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide

C18H23ClFN5O2 — CID 42357811

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide
SMILESCN(CCO)C(=O)c1cn(C2CCN(Cc3c(F)cccc3Cl)CC2)nn1
InChIInChI=1S/C18H23ClFN5O2/c1-23(9-10-26)18(27)17-12-25(22-21-17)13-5-7-24(8-6-13)11-14-15(19)3-2-4-16(14)20/h2-4,12-13,26H,5-11H2,1H3
InChIKeyVGZKBJSMDGKZRV-UHFFFAOYSA-N
MW395.87 g/mol
LogP1.97
Rot. Bonds6

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide

1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide (PubChem CID 42357811) has the molecular formula C18H23ClFN5O2 and a molecular weight of 395.87 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide
PubChem CID42357811
Molecular FormulaC18H23ClFN5O2
Molecular Weight395.87 g/mol
Exact Mass395.15
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide
SMILESCN(CCO)C(=O)c1cn(C2CCN(Cc3c(F)cccc3Cl)CC2)nn1
InChIInChI=1S/C18H23ClFN5O2/c1-23(9-10-26)18(27)17-12-25(22-21-17)13-5-7-24(8-6-13)11-14-15(19)3-2-4-16(14)20/h2-4,12-13,26H,5-11H2,1H3
InChIKeyVGZKBJSMDGKZRV-UHFFFAOYSA-N
XLogP1.97
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide (CID 42357811) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide is CN(CCO)C(=O)c1cn(C2CCN(Cc3c(F)cccc3Cl)CC2)nn1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide?
The InChIKey is VGZKBJSMDGKZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5O2/c1-23(9-10-26)18(27)17-12-25(22-21-17)13-5-7-24(8-6-13)11-14-15(19)3-2-4-16(14)20/h2-4,12-13,26H,5-11H2,1H3.
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide?
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide has a molecular weight of 395.87 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 42357811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).