4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

C20H22ClF3N4O — CID 10224351

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C20H22ClF3N4O/c1-13(2)14-3-5-16(6-4-14)26-19(29)28-9-7-27(8-10-28)18-17(21)11-15(12-25-18)20(22,23)24/h3-6,11-13H,7-10H2,1-2H3,(H,26,29)
InChIKeyRMXPXERPTKALGS-UHFFFAOYSA-N
MW426.87 g/mol
LogP5.23
Rot. Bonds3

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 10224351) has the molecular formula C20H22ClF3N4O and a molecular weight of 426.87 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
PubChem CID10224351
Molecular FormulaC20H22ClF3N4O
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C20H22ClF3N4O/c1-13(2)14-3-5-16(6-4-14)26-19(29)28-9-7-27(8-10-28)18-17(21)11-15(12-25-18)20(22,23)24/h3-6,11-13H,7-10H2,1-2H3,(H,26,29)
InChIKeyRMXPXERPTKALGS-UHFFFAOYSA-N
XLogP5.23
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (CID 10224351) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is CC(C)c1ccc(NC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The InChIKey is RMXPXERPTKALGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O/c1-13(2)14-3-5-16(6-4-14)26-19(29)28-9-7-27(8-10-28)18-17(21)11-15(12-25-18)20(22,23)24/h3-6,11-13H,7-10H2,1-2H3,(H,26,29).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 426.87 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10224351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).