N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine

C24H17Cl3F6N2 — CID 173494509

IUPACN-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine
SMILESFC(F)(F)C(=CCc1ccc(CNCc2ccccn2)c(C(F)(F)F)c1)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C24H17Cl3F6N2/c25-20-10-16(11-21(26)22(20)27)18(23(28,29)30)7-5-14-4-6-15(19(9-14)24(31,32)33)12-34-13-17-3-1-2-8-35-17/h1-4,6-11,34H,5,12-13H2
InChIKeyQUMCJMSDEDTTPS-UHFFFAOYSA-N
MW553.76 g/mol
LogP8.54
Rot. Bonds7

About N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine

N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine (PubChem CID 173494509) has the molecular formula C24H17Cl3F6N2 and a molecular weight of 553.76 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine
PubChem CID173494509
Molecular FormulaC24H17Cl3F6N2
Molecular Weight553.76 g/mol
Exact Mass552.04
IUPAC NameN-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine
SMILESFC(F)(F)C(=CCc1ccc(CNCc2ccccn2)c(C(F)(F)F)c1)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C24H17Cl3F6N2/c25-20-10-16(11-21(26)22(20)27)18(23(28,29)30)7-5-14-4-6-15(19(9-14)24(31,32)33)12-34-13-17-3-1-2-8-35-17/h1-4,6-11,34H,5,12-13H2
InChIKeyQUMCJMSDEDTTPS-UHFFFAOYSA-N
XLogP8.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.76
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine
CID 59750954
N-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide
CID 173494526
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylamino)propanamide
CID 109023445
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(pyridin-2-ylmethylamino)acetamide
CID 108999180
1-(5-chloroquinolin-8-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 115697268
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridin-2-ylbutanamide
CID 141052646
1-(2-fluorophenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 1085208
zinc;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;dihydrochloride
CID 73345757
1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 4719779
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893269
2-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103235916
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)acetamide
CID 1491777

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine?
The IUPAC name of N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine (CID 173494509) is N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine?
The canonical SMILES for N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine is FC(F)(F)C(=CCc1ccc(CNCc2ccccn2)c(C(F)(F)F)c1)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine?
The InChIKey is QUMCJMSDEDTTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3F6N2/c25-20-10-16(11-21(26)22(20)27)18(23(28,29)30)7-5-14-4-6-15(19(9-14)24(31,32)33)12-34-13-17-3-1-2-8-35-17/h1-4,6-11,34H,5,12-13H2.
What are the key properties of N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine?
N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine has a molecular weight of 553.76 g/mol, XLogP of 8.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine is sourced from PubChem (CID 173494509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).