[[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate

C21H16ClF3N4O3 — CID 2745702

IUPAC[[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate
SMILESNC(=NOC(=O)Nc1ccccc1)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C21H16ClF3N4O3/c22-17-10-14(21(23,24)25)11-27-18(17)12-31-16-8-6-13(7-9-16)19(26)29-32-20(30)28-15-4-2-1-3-5-15/h1-11H,12H2,(H2,26,29)(H,28,30)
InChIKeyVBQACTCOQLWLDZ-UHFFFAOYSA-N
MW464.83 g/mol
LogP5.20
Rot. Bonds6

About [[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate

[[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate (PubChem CID 2745702) has the molecular formula C21H16ClF3N4O3 and a molecular weight of 464.83 g/mol. Its IUPAC name is [[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate
PubChem CID2745702
Molecular FormulaC21H16ClF3N4O3
Molecular Weight464.83 g/mol
Exact Mass464.09
IUPAC Name[[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate
SMILESNC(=NOC(=O)Nc1ccccc1)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C21H16ClF3N4O3/c22-17-10-14(21(23,24)25)11-27-18(17)12-31-16-8-6-13(7-9-16)19(26)29-32-20(30)28-15-4-2-1-3-5-15/h1-11H,12H2,(H2,26,29)(H,28,30)
InChIKeyVBQACTCOQLWLDZ-UHFFFAOYSA-N
XLogP5.20
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.83
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate?
The IUPAC name of [[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate (CID 2745702) is [[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate.
What is the SMILES notation for [[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate?
The canonical SMILES for [[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate is NC(=NOC(=O)Nc1ccccc1)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of [[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate?
The InChIKey is VBQACTCOQLWLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3/c22-17-10-14(21(23,24)25)11-27-18(17)12-31-16-8-6-13(7-9-16)19(26)29-32-20(30)28-15-4-2-1-3-5-15/h1-11H,12H2,(H2,26,29)(H,28,30).
What are the key properties of [[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate?
[[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate has a molecular weight of 464.83 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methylidene]amino] N-phenylcarbamate is sourced from PubChem (CID 2745702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).