N-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

C20H19Cl2N5O2 — CID 137299304

IUPACN-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C20H19Cl2N5O2/c21-14-1-5-16(6-2-14)23-19(28)26-11-9-13(10-12-26)18-24-20(29)27(25-18)17-7-3-15(22)4-8-17/h1-8,13H,9-12H2,(H,23,28)(H,24,25,29)
InChIKeySGHMHGNVYFHUCG-UHFFFAOYSA-N
MW432.31 g/mol
LogP4.28
Rot. Bonds3

About N-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

N-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide (PubChem CID 137299304) has the molecular formula C20H19Cl2N5O2 and a molecular weight of 432.31 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
PubChem CID137299304
Molecular FormulaC20H19Cl2N5O2
Molecular Weight432.31 g/mol
Exact Mass431.09
IUPAC NameN-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C20H19Cl2N5O2/c21-14-1-5-16(6-2-14)23-19(28)26-11-9-13(10-12-26)18-24-20(29)27(25-18)17-7-3-15(22)4-8-17/h1-8,13H,9-12H2,(H,23,28)(H,24,25,29)
InChIKeySGHMHGNVYFHUCG-UHFFFAOYSA-N
XLogP4.28
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide (CID 137299304) is N-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The InChIKey is SGHMHGNVYFHUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2/c21-14-1-5-16(6-2-14)23-19(28)26-11-9-13(10-12-26)18-24-20(29)27(25-18)17-7-3-15(22)4-8-17/h1-8,13H,9-12H2,(H,23,28)(H,24,25,29).
What are the key properties of N-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
N-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide has a molecular weight of 432.31 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 137299304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).