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

C25H20Cl2F7N3O — CID 87542625

IUPAC2-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-5-(methylamino)pyridine-4-carboxamide
SMILESCNc1cnc(Cl)cc1C(=O)N(CCc1ccc(Cl)cc1)Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H20Cl2F7N3O/c1-35-20-13-36-21(27)12-19(20)22(38)37(11-10-15-4-8-18(26)9-5-15)14-16-2-6-17(7-3-16)23(28,24(29,30)31)25(32,33)34/h2-9,12-13,35H,10-11,14H2,1H3
InChIKeyUTYYBWOUOBIWSF-UHFFFAOYSA-N
MW582.35 g/mol
LogP7.60
Rot. Bonds8

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

2-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-5-(methylamino)pyridine-4-carboxamide (PubChem CID 87542625) has the molecular formula C25H20Cl2F7N3O and a molecular weight of 582.35 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-5-(methylamino)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-5-(methylamino)pyridine-4-carboxamide
PubChem CID87542625
Molecular FormulaC25H20Cl2F7N3O
Molecular Weight582.35 g/mol
Exact Mass581.09
IUPAC Name2-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-5-(methylamino)pyridine-4-carboxamide
SMILESCNc1cnc(Cl)cc1C(=O)N(CCc1ccc(Cl)cc1)Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H20Cl2F7N3O/c1-35-20-13-36-21(27)12-19(20)22(38)37(11-10-15-4-8-18(26)9-5-15)14-16-2-6-17(7-3-16)23(28,24(29,30)31)25(32,33)34/h2-9,12-13,35H,10-11,14H2,1H3
InChIKeyUTYYBWOUOBIWSF-UHFFFAOYSA-N
XLogP7.60
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.35
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide
CID 87542080
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
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(methylamino)benzamide
CID 68702574
5-chloro-2-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]benzamide
CID 87542288
N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide
CID 87237985
6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide
CID 91020396
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzamide
CID 68699722
N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide
CID 68701100
6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide
CID 91453050
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 87542775
N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide
CID 68701134
5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide
CID 68702466

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-5-(methylamino)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-5-(methylamino)pyridine-4-carboxamide (CID 87542625) is 2-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-5-(methylamino)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-5-(methylamino)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-5-(methylamino)pyridine-4-carboxamide is CNc1cnc(Cl)cc1C(=O)N(CCc1ccc(Cl)cc1)Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-5-(methylamino)pyridine-4-carboxamide?
The InChIKey is UTYYBWOUOBIWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F7N3O/c1-35-20-13-36-21(27)12-19(20)22(38)37(11-10-15-4-8-18(26)9-5-15)14-16-2-6-17(7-3-16)23(28,24(29,30)31)25(32,33)34/h2-9,12-13,35H,10-11,14H2,1H3.
What are the key properties of 2-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-5-(methylamino)pyridine-4-carboxamide?
2-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-5-(methylamino)pyridine-4-carboxamide has a molecular weight of 582.35 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-5-(methylamino)pyridine-4-carboxamide is sourced from PubChem (CID 87542625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).