6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide

C25H23ClF5N3O — CID 91453050

IUPAC6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide
SMILESCNc1ccc(Cl)nc1C(=O)N(CCc1ccc(C)cc1)Cc1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C25H23ClF5N3O/c1-16-3-5-17(6-4-16)13-14-34(23(35)22-20(32-2)11-12-21(26)33-22)15-18-7-9-19(10-8-18)24(27,28)25(29,30)31/h3-12,32H,13-15H2,1-2H3
InChIKeyQEKYLHHOQPIPEF-UHFFFAOYSA-N
MW511.92 g/mol
LogP6.62
Rot. Bonds8

About 6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide

6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide (PubChem CID 91453050) has the molecular formula C25H23ClF5N3O and a molecular weight of 511.92 g/mol. Its IUPAC name is 6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide
PubChem CID91453050
Molecular FormulaC25H23ClF5N3O
Molecular Weight511.92 g/mol
Exact Mass511.14
IUPAC Name6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide
SMILESCNc1ccc(Cl)nc1C(=O)N(CCc1ccc(C)cc1)Cc1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C25H23ClF5N3O/c1-16-3-5-17(6-4-16)13-14-34(23(35)22-20(32-2)11-12-21(26)33-22)15-18-7-9-19(10-8-18)24(27,28)25(29,30)31/h3-12,32H,13-15H2,1-2H3
InChIKeyQEKYLHHOQPIPEF-UHFFFAOYSA-N
XLogP6.62
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.92
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide (CID 91453050) is 6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide is CNc1ccc(Cl)nc1C(=O)N(CCc1ccc(C)cc1)Cc1ccc(C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide?
The InChIKey is QEKYLHHOQPIPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF5N3O/c1-16-3-5-17(6-4-16)13-14-34(23(35)22-20(32-2)11-12-21(26)33-22)15-18-7-9-19(10-8-18)24(27,28)25(29,30)31/h3-12,32H,13-15H2,1-2H3.
What are the key properties of 6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide?
6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide has a molecular weight of 511.92 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 91453050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).