5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide

C25H19Cl3F7N3O — CID 87542554

IUPAC5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide
SMILESCNc1ncc(Cl)cc1C(=O)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H19Cl3F7N3O/c1-36-21-18(11-17(26)12-37-21)22(39)38(9-8-14-4-7-19(27)20(28)10-14)13-15-2-5-16(6-3-15)23(29,24(30,31)32)25(33,34)35/h2-7,10-12H,8-9,13H2,1H3,(H,36,37)
InChIKeyIDZZLCQXOVAYPW-UHFFFAOYSA-N
MW616.79 g/mol
LogP8.26
Rot. Bonds8

About 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide

5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide (PubChem CID 87542554) has the molecular formula C25H19Cl3F7N3O and a molecular weight of 616.79 g/mol. Its IUPAC name is 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide
PubChem CID87542554
Molecular FormulaC25H19Cl3F7N3O
Molecular Weight616.79 g/mol
Exact Mass615.05
IUPAC Name5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide
SMILESCNc1ncc(Cl)cc1C(=O)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H19Cl3F7N3O/c1-36-21-18(11-17(26)12-37-21)22(39)38(9-8-14-4-7-19(27)20(28)10-14)13-15-2-5-16(6-3-15)23(29,24(30,31)32)25(33,34)35/h2-7,10-12H,8-9,13H2,1H3,(H,36,37)
InChIKeyIDZZLCQXOVAYPW-UHFFFAOYSA-N
XLogP8.26
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide (CID 87542554) is 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide is CNc1ncc(Cl)cc1C(=O)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide?
The InChIKey is IDZZLCQXOVAYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3F7N3O/c1-36-21-18(11-17(26)12-37-21)22(39)38(9-8-14-4-7-19(27)20(28)10-14)13-15-2-5-16(6-3-15)23(29,24(30,31)32)25(33,34)35/h2-7,10-12H,8-9,13H2,1H3,(H,36,37).
What are the key properties of 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide?
5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide has a molecular weight of 616.79 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide is sourced from PubChem (CID 87542554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).