4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide

C18H22ClF3N6O — CID 60561951

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide
SMILESCC(CNC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Cn1cccn1
InChIInChI=1S/C18H22ClF3N6O/c1-13(12-28-4-2-3-25-28)10-24-17(29)27-7-5-26(6-8-27)16-15(19)9-14(11-23-16)18(20,21)22/h2-4,9,11,13H,5-8,10,12H2,1H3,(H,24,29)
InChIKeyIPCCZSCKKJQETK-UHFFFAOYSA-N
MW430.86 g/mol
LogP3.12
Rot. Bonds5

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide (PubChem CID 60561951) has the molecular formula C18H22ClF3N6O and a molecular weight of 430.86 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide
PubChem CID60561951
Molecular FormulaC18H22ClF3N6O
Molecular Weight430.86 g/mol
Exact Mass430.15
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide
SMILESCC(CNC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Cn1cccn1
InChIInChI=1S/C18H22ClF3N6O/c1-13(12-28-4-2-3-25-28)10-24-17(29)27-7-5-26(6-8-27)16-15(19)9-14(11-23-16)18(20,21)22/h2-4,9,11,13H,5-8,10,12H2,1H3,(H,24,29)
InChIKeyIPCCZSCKKJQETK-UHFFFAOYSA-N
XLogP3.12
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide (CID 60561951) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide is CC(CNC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Cn1cccn1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide?
The InChIKey is IPCCZSCKKJQETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N6O/c1-13(12-28-4-2-3-25-28)10-24-17(29)27-7-5-26(6-8-27)16-15(19)9-14(11-23-16)18(20,21)22/h2-4,9,11,13H,5-8,10,12H2,1H3,(H,24,29).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide has a molecular weight of 430.86 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 60561951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).