2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide

C25H21ClF3N5O3 — CID 20747451

IUPAC2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide
SMILESC/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1
InChIInChI=1S/C25H21ClF3N5O3/c1-30-22(34-11-2-12-34)15-3-5-16(6-4-15)23(35)32-20-9-8-18(37-25(27,28)29)13-19(20)24(36)33-21-10-7-17(26)14-31-21/h3-10,13-14H,2,11-12H2,1H3,(H,32,35)(H,31,33,36)/b30-22-
InChIKeyMCXGDNJFHISHMA-SWKFRHMKSA-N
MW531.92 g/mol
LogP5.22
Rot. Bonds6

About 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide

2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide (PubChem CID 20747451) has the molecular formula C25H21ClF3N5O3 and a molecular weight of 531.92 g/mol. Its IUPAC name is 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide
PubChem CID20747451
Molecular FormulaC25H21ClF3N5O3
Molecular Weight531.92 g/mol
Exact Mass531.13
IUPAC Name2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide
SMILESC/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1
InChIInChI=1S/C25H21ClF3N5O3/c1-30-22(34-11-2-12-34)15-3-5-16(6-4-15)23(35)32-20-9-8-18(37-25(27,28)29)13-19(20)24(36)33-21-10-7-17(26)14-31-21/h3-10,13-14H,2,11-12H2,1H3,(H,32,35)(H,31,33,36)/b30-22-
InChIKeyMCXGDNJFHISHMA-SWKFRHMKSA-N
XLogP5.22
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.92
LogP ≤ 55.22
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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Related Compounds

Betrixaban
CID 10275777
5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 10142203
5-chloro-N-(5-chloropyridin-2-yl)-3-methoxy-2-(4-(2-oxopiperidin-1-yl)benzamido)benzamide
CID 10185995
N-(2-(5-chloropyridin-2-ylcarbamoyl)-4-methoxyphenyl)-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10298858
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-3-ethoxybenzamide
CID 18727844
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-3-methoxybenzamide
CID 18727846
1-(2-(2-(5-chloropyridin-2-ylcarbamoyl)-4-methoxyphenylcarbamoyl)-5-(N,N-dimethylcarbamimidoyl)phenyl)piperidine-4-carboxylic acid
CID 44419113
N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 44449312
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)benzoyl]amino]-3-methoxybenzamide
CID 44449697
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-6-(2-oxo-1-pyridinyl)pyridine-3-carboxamide
CID 44449700
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-3-isopropoxybenzamide
CID 44565599
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)-2-methoxybenzamide
CID 44565601

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide (CID 20747451) is 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide is C/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1.
What is the InChIKey of 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
The InChIKey is MCXGDNJFHISHMA-SWKFRHMKSA-N. The full InChI is InChI=1S/C25H21ClF3N5O3/c1-30-22(34-11-2-12-34)15-3-5-16(6-4-15)23(35)32-20-9-8-18(37-25(27,28)29)13-19(20)24(36)33-21-10-7-17(26)14-31-21/h3-10,13-14H,2,11-12H2,1H3,(H,32,35)(H,31,33,36)/b30-22-.
What are the key properties of 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide has a molecular weight of 531.92 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 20747451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).