2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide

C24H19ClF3N5O3 — CID 18727630

IUPAC2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1
InChIInChI=1S/C24H19ClF3N5O3/c25-16-6-9-20(30-13-16)32-23(35)18-12-17(36-24(26,27)28)7-8-19(18)31-22(34)15-4-2-14(3-5-15)21(29)33-10-1-11-33/h2-9,12-13,29H,1,10-11H2,(H,31,34)(H,30,32,35)/b29-21-
InChIKeyUGSMHBPAYFFSEO-ANYBSYGZSA-N
MW517.90 g/mol
LogP5.17
Rot. Bonds6

About 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide

2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide (PubChem CID 18727630) has the molecular formula C24H19ClF3N5O3 and a molecular weight of 517.90 g/mol. Its IUPAC name is 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide
PubChem CID18727630
Molecular FormulaC24H19ClF3N5O3
Molecular Weight517.90 g/mol
Exact Mass517.11
IUPAC Name2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1
InChIInChI=1S/C24H19ClF3N5O3/c25-16-6-9-20(30-13-16)32-23(35)18-12-17(36-24(26,27)28)7-8-19(18)31-22(34)15-4-2-14(3-5-15)21(29)33-10-1-11-33/h2-9,12-13,29H,1,10-11H2,(H,31,34)(H,30,32,35)/b29-21-
InChIKeyUGSMHBPAYFFSEO-ANYBSYGZSA-N
XLogP5.17
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.90
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide (CID 18727630) is 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1.
What is the InChIKey of 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
The InChIKey is UGSMHBPAYFFSEO-ANYBSYGZSA-N. The full InChI is InChI=1S/C24H19ClF3N5O3/c25-16-6-9-20(30-13-16)32-23(35)18-12-17(36-24(26,27)28)7-8-19(18)31-22(34)15-4-2-14(3-5-15)21(29)33-10-1-11-33/h2-9,12-13,29H,1,10-11H2,(H,31,34)(H,30,32,35)/b29-21-.
What are the key properties of 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide has a molecular weight of 517.90 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 18727630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).