N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C22H15Cl2F3N4 — CID 126076168

IUPACN-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(N/N=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)nc1
InChIInChI=1S/C22H15Cl2F3N4/c23-18-7-5-14(9-19(18)24)12-31-13-15(17-3-1-2-4-20(17)31)10-29-30-21-8-6-16(11-28-21)22(25,26)27/h1-11,13H,12H2,(H,28,30)/b29-10-
InChIKeyWRKOQTNKTGMMGZ-DANHRZQXSA-N
MW463.29 g/mol
LogP6.86
Rot. Bonds5

About N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126076168) has the molecular formula C22H15Cl2F3N4 and a molecular weight of 463.29 g/mol. Its IUPAC name is N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID126076168
Molecular FormulaC22H15Cl2F3N4
Molecular Weight463.29 g/mol
Exact Mass462.06
IUPAC NameN-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(N/N=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)nc1
InChIInChI=1S/C22H15Cl2F3N4/c23-18-7-5-14(9-19(18)24)12-31-13-15(17-3-1-2-4-20(17)31)10-29-30-21-8-6-16(11-28-21)22(25,26)27/h1-11,13H,12H2,(H,28,30)/b29-10-
InChIKeyWRKOQTNKTGMMGZ-DANHRZQXSA-N
XLogP6.86
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.29
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126076168) is N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1ccc(N/N=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)nc1.
What is the InChIKey of N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is WRKOQTNKTGMMGZ-DANHRZQXSA-N. The full InChI is InChI=1S/C22H15Cl2F3N4/c23-18-7-5-14(9-19(18)24)12-31-13-15(17-3-1-2-4-20(17)31)10-29-30-21-8-6-16(11-28-21)22(25,26)27/h1-11,13H,12H2,(H,28,30)/b29-10-.
What are the key properties of N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 463.29 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126076168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).