2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide

C23H15Cl3F3N5O3 — CID 18727637

IUPAC2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC(F)(F)F)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(Cl)c1)N1CC1
InChIInChI=1S/C23H15Cl3F3N5O3/c24-12-2-4-18(31-10-12)32-22(36)15-8-13(25)9-17(37-23(27,28)29)19(15)33-21(35)14-3-1-11(7-16(14)26)20(30)34-5-6-34/h1-4,7-10,30H,5-6H2,(H,33,35)(H,31,32,36)/b30-20-
InChIKeyKSMKEDWRDKBZRG-COEJQBHMSA-N
MW572.76 g/mol
LogP6.09
Rot. Bonds6

About 2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide

2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide (PubChem CID 18727637) has the molecular formula C23H15Cl3F3N5O3 and a molecular weight of 572.76 g/mol. Its IUPAC name is 2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide
PubChem CID18727637
Molecular FormulaC23H15Cl3F3N5O3
Molecular Weight572.76 g/mol
Exact Mass571.02
IUPAC Name2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC(F)(F)F)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(Cl)c1)N1CC1
InChIInChI=1S/C23H15Cl3F3N5O3/c24-12-2-4-18(31-10-12)32-22(36)15-8-13(25)9-17(37-23(27,28)29)19(15)33-21(35)14-3-1-11(7-16(14)26)20(30)34-5-6-34/h1-4,7-10,30H,5-6H2,(H,33,35)(H,31,32,36)/b30-20-
InChIKeyKSMKEDWRDKBZRG-COEJQBHMSA-N
XLogP6.09
TPSA107.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.76
LogP ≤ 56.09
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide?
The IUPAC name of 2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide (CID 18727637) is 2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC(F)(F)F)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(Cl)c1)N1CC1.
What is the InChIKey of 2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide?
The InChIKey is KSMKEDWRDKBZRG-COEJQBHMSA-N. The full InChI is InChI=1S/C23H15Cl3F3N5O3/c24-12-2-4-18(31-10-12)32-22(36)15-8-13(25)9-17(37-23(27,28)29)19(15)33-21(35)14-3-1-11(7-16(14)26)20(30)34-5-6-34/h1-4,7-10,30H,5-6H2,(H,33,35)(H,31,32,36)/b30-20-.
What are the key properties of 2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide?
2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide has a molecular weight of 572.76 g/mol, XLogP of 6.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 18727637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).