2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid

C19H17F3N4O3 — CID 19076731

IUPAC2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESNN/C=N/c1cc(C(=O)Nc2ccc(C3CC3C(=O)O)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N4O3/c20-19(21,22)12-5-11(6-14(7-12)24-9-25-23)17(27)26-13-3-1-10(2-4-13)15-8-16(15)18(28)29/h1-7,9,15-16H,8,23H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyQUYMMQLKBJBNMW-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.27
Rot. Bonds6

About 2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid

2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 19076731) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID19076731
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESNN/C=N/c1cc(C(=O)Nc2ccc(C3CC3C(=O)O)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N4O3/c20-19(21,22)12-5-11(6-14(7-12)24-9-25-23)17(27)26-13-3-1-10(2-4-13)15-8-16(15)18(28)29/h1-7,9,15-16H,8,23H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyQUYMMQLKBJBNMW-UHFFFAOYSA-N
XLogP3.27
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid (CID 19076731) is 2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid is NN/C=N/c1cc(C(=O)Nc2ccc(C3CC3C(=O)O)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is QUYMMQLKBJBNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c20-19(21,22)12-5-11(6-14(7-12)24-9-25-23)17(27)26-13-3-1-10(2-4-13)15-8-16(15)18(28)29/h1-7,9,15-16H,8,23H2,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 406.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 19076731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).