N-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

C16H14Cl2F3N5O — CID 11539011

IUPACN-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)n1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C16H14Cl2F3N5O/c17-11-3-4-12(23-13(11)18)24-15(27)26-8-6-25(7-9-26)14-10(16(19,20)21)2-1-5-22-14/h1-5H,6-9H2,(H,23,24,27)
InChIKeyXGCDXEFHLPMYBD-UHFFFAOYSA-N
MW420.22 g/mol
LogP4.16
Rot. Bonds2

About N-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

N-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 11539011) has the molecular formula C16H14Cl2F3N5O and a molecular weight of 420.22 g/mol. Its IUPAC name is N-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID11539011
Molecular FormulaC16H14Cl2F3N5O
Molecular Weight420.22 g/mol
Exact Mass419.05
IUPAC NameN-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)n1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C16H14Cl2F3N5O/c17-11-3-4-12(23-13(11)18)24-15(27)26-8-6-25(7-9-26)14-10(16(19,20)21)2-1-5-22-14/h1-5H,6-9H2,(H,23,24,27)
InChIKeyXGCDXEFHLPMYBD-UHFFFAOYSA-N
XLogP4.16
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(5-fluoro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11639257
N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430023
2-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 2781743
4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid
CID 2741588
4-(2-oxo-1H-pyrazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 72907505
2-(4-chloropiperidin-1-yl)-3-(trifluoromethyl)pyridine
CID 63388486
4-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]piperazine-1-carboxamide
CID 21037631
4-(3-fluoro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10172493
3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 69457330
N-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 87056493
(1-methylpyrazol-4-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 172899991
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-naphthalen-2-ylpiperazine-1-carboxamide
CID 4587122

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 11539011) is N-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)n1)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of N-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is XGCDXEFHLPMYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F3N5O/c17-11-3-4-12(23-13(11)18)24-15(27)26-8-6-25(7-9-26)14-10(16(19,20)21)2-1-5-22-14/h1-5H,6-9H2,(H,23,24,27).
What are the key properties of N-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
N-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 420.22 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 11539011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).