N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide

C24H21ClF3N5O3 — CID 18728192

IUPACN-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide
SMILESC/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C24H21ClF3N5O3/c1-29-21(33(2)3)14-4-6-15(7-5-14)22(34)31-19-10-9-17(36-24(26,27)28)12-18(19)23(35)32-20-11-8-16(25)13-30-20/h4-13H,1-3H3,(H,31,34)(H,30,32,35)/b29-21-
InChIKeyZHOVXYXHTNOXDS-ANYBSYGZSA-N
MW519.91 g/mol
LogP5.08
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide

N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide (PubChem CID 18728192) has the molecular formula C24H21ClF3N5O3 and a molecular weight of 519.91 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide
PubChem CID18728192
Molecular FormulaC24H21ClF3N5O3
Molecular Weight519.91 g/mol
Exact Mass519.13
IUPAC NameN-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide
SMILESC/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C24H21ClF3N5O3/c1-29-21(33(2)3)14-4-6-15(7-5-14)22(34)31-19-10-9-17(36-24(26,27)28)12-18(19)23(35)32-20-11-8-16(25)13-30-20/h4-13H,1-3H3,(H,31,34)(H,30,32,35)/b29-21-
InChIKeyZHOVXYXHTNOXDS-ANYBSYGZSA-N
XLogP5.08
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.91
LogP ≤ 55.08
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide (CID 18728192) is N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide is C/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide?
The InChIKey is ZHOVXYXHTNOXDS-ANYBSYGZSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3/c1-29-21(33(2)3)14-4-6-15(7-5-14)22(34)31-19-10-9-17(36-24(26,27)28)12-18(19)23(35)32-20-11-8-16(25)13-30-20/h4-13H,1-3H3,(H,31,34)(H,30,32,35)/b29-21-.
What are the key properties of N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide?
N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide has a molecular weight of 519.91 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18728192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).