2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine

C44H61Cl2F5N4 — CID 144796335

IUPAC2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine
SMILESC=C(c1cc(C(C)(C)NC(C)C)cc(-c2ccc(F)c(C)c2)n1)C(F)(F)F.CC.CC.CC.CC(C)NC(C)(C)c1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H24F4N2.C17H19Cl2FN2.3C2H6/c1-12(2)27-20(5,6)16-10-18(14(4)21(23,24)25)26-19(11-16)15-7-8-17(22)13(3)9-15;1-10(2)22-17(3,4)12-8-15(21-16(19)9-12)11-5-6-14(20)13(18)7-11;3*1-2/h7-12,27H,4H2,1-3,5-6H3;5-10,22H,1-4H3;3*1-2H3
InChIKeyJMQNWFFUVLNMOE-UHFFFAOYSA-N
MW811.90 g/mol
LogP14.51
Rot. Bonds9

About 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine

2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine (PubChem CID 144796335) has the molecular formula C44H61Cl2F5N4 and a molecular weight of 811.90 g/mol. Its IUPAC name is 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine
PubChem CID144796335
Molecular FormulaC44H61Cl2F5N4
Molecular Weight811.90 g/mol
Exact Mass810.42
IUPAC Name2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine
SMILESC=C(c1cc(C(C)(C)NC(C)C)cc(-c2ccc(F)c(C)c2)n1)C(F)(F)F.CC.CC.CC.CC(C)NC(C)(C)c1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H24F4N2.C17H19Cl2FN2.3C2H6/c1-12(2)27-20(5,6)16-10-18(14(4)21(23,24)25)26-19(11-16)15-7-8-17(22)13(3)9-15;1-10(2)22-17(3,4)12-8-15(21-16(19)9-12)11-5-6-14(20)13(18)7-11;3*1-2/h7-12,27H,4H2,1-3,5-6H3;5-10,22H,1-4H3;3*1-2H3
InChIKeyJMQNWFFUVLNMOE-UHFFFAOYSA-N
XLogP14.51
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.90
LogP ≤ 514.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine with MolForge

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Related Compounds

6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-fluoro-2-pyridinyl]phenyl]phenyl]-3-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoropyridine
CID 146206801
US9676701, 77 (trans)-2-(2-(4-chlorophenyl)-6-(3-(trifluoromethyl)phenyl)pyridin-3-yl)cyclopropanamine hydrochloride
CID 56655047
N-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline
CID 164673569
(1R)-N-[[5-chloro-6-(3-fluorophenyl)-2-pyridinyl]methyl]-1-(3-chlorophenyl)ethanamine
CID 45377713
N-[1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine
CID 58919956
1-(5-chloropyridin-2-yl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58919966
1-(5-chloropyridin-2-yl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58919984
N-[(3-chlorophenyl)methyl]-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58920041
1-(5-chloropyridin-2-yl)-N-[(3,4-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58920205
1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]-2-phenylethanamine
CID 58920255
1-(5-chloropyridin-2-yl)-N-[(3,5-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58920277
1-(5-chloropyridin-2-yl)-N-[(2,3-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58920305

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine (CID 144796335) is 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine is C=C(c1cc(C(C)(C)NC(C)C)cc(-c2ccc(F)c(C)c2)n1)C(F)(F)F.CC.CC.CC.CC(C)NC(C)(C)c1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is JMQNWFFUVLNMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N2.C17H19Cl2FN2.3C2H6/c1-12(2)27-20(5,6)16-10-18(14(4)21(23,24)25)26-19(11-16)15-7-8-17(22)13(3)9-15;1-10(2)22-17(3,4)12-8-15(21-16(19)9-12)11-5-6-14(20)13(18)7-11;3*1-2/h7-12,27H,4H2,1-3,5-6H3;5-10,22H,1-4H3;3*1-2H3.
What are the key properties of 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine?
2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 811.90 g/mol, XLogP of 14.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;ethane;2-[2-(4-fluoro-3-methylphenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 144796335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).