3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide

C16H14ClF3N6O2 — CID 143012699

IUPAC3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
SMILESN/N=C\N(N)c1cccc(C(=O)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C16H14ClF3N6O2/c17-13-5-4-10(7-12(13)16(18,19)20)24-15(28)25-14(27)9-2-1-3-11(6-9)26(22)8-23-21/h1-8H,21-22H2,(H2,24,25,27,28)/b23-8-
InChIKeyBQZTYCHDLHMJCR-NYAPKIOYSA-N
MW414.78 g/mol
LogP2.90
Rot. Bonds4

About 3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide

3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide (PubChem CID 143012699) has the molecular formula C16H14ClF3N6O2 and a molecular weight of 414.78 g/mol. Its IUPAC name is 3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
PubChem CID143012699
Molecular FormulaC16H14ClF3N6O2
Molecular Weight414.78 g/mol
Exact Mass414.08
IUPAC Name3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
SMILESN/N=C\N(N)c1cccc(C(=O)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C16H14ClF3N6O2/c17-13-5-4-10(7-12(13)16(18,19)20)24-15(28)25-14(27)9-2-1-3-11(6-9)26(22)8-23-21/h1-8H,21-22H2,(H2,24,25,27,28)/b23-8-
InChIKeyBQZTYCHDLHMJCR-NYAPKIOYSA-N
XLogP2.90
TPSA125.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.78
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide?
The IUPAC name of 3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide (CID 143012699) is 3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide.
What is the SMILES notation for 3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide?
The canonical SMILES for 3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide is N/N=C\N(N)c1cccc(C(=O)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide?
The InChIKey is BQZTYCHDLHMJCR-NYAPKIOYSA-N. The full InChI is InChI=1S/C16H14ClF3N6O2/c17-13-5-4-10(7-12(13)16(18,19)20)24-15(28)25-14(27)9-2-1-3-11(6-9)26(22)8-23-21/h1-8H,21-22H2,(H2,24,25,27,28)/b23-8-.
What are the key properties of 3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide?
3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide has a molecular weight of 414.78 g/mol, XLogP of 2.90, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide is sourced from PubChem (CID 143012699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).