N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C21H16F4IN3O2 — CID 126094682

IUPACN-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCc1cccc(F)c1
InChIInChI=1S/C21H16F4IN3O2/c1-30-18-9-14(10-28-29-19-6-5-15(11-27-19)21(23,24)25)8-17(26)20(18)31-12-13-3-2-4-16(22)7-13/h2-11H,12H2,1H3,(H,27,29)/b28-10-
InChIKeyLBJUQLFKYWHKRD-LGUSAWBASA-N
MW545.27 g/mol
LogP5.88
Rot. Bonds7

About N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126094682) has the molecular formula C21H16F4IN3O2 and a molecular weight of 545.27 g/mol. Its IUPAC name is N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID126094682
Molecular FormulaC21H16F4IN3O2
Molecular Weight545.27 g/mol
Exact Mass545.02
IUPAC NameN-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCc1cccc(F)c1
InChIInChI=1S/C21H16F4IN3O2/c1-30-18-9-14(10-28-29-19-6-5-15(11-27-19)21(23,24)25)8-17(26)20(18)31-12-13-3-2-4-16(22)7-13/h2-11H,12H2,1H3,(H,27,29)/b28-10-
InChIKeyLBJUQLFKYWHKRD-LGUSAWBASA-N
XLogP5.88
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.27
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106639
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126103627
5-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 18229276
N-[(Z)-[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107094
N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126123482
N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126112091
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106180
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107390
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126109899
2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126115234
2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126108215
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126080463

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126094682) is N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is COc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCc1cccc(F)c1.
What is the InChIKey of N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is LBJUQLFKYWHKRD-LGUSAWBASA-N. The full InChI is InChI=1S/C21H16F4IN3O2/c1-30-18-9-14(10-28-29-19-6-5-15(11-27-19)21(23,24)25)8-17(26)20(18)31-12-13-3-2-4-16(22)7-13/h2-11H,12H2,1H3,(H,27,29)/b28-10-.
What are the key properties of N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 545.27 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126094682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).