2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane

C26H24ClF3N4O3 — CID 159855779

IUPAC2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane
SMILESC.[H]/N=C(/c1ccc(C(=O)Cc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1
InChIInChI=1S/C25H20ClF3N4O3.CH4/c26-18-7-9-22(31-14-18)32-24(35)20-13-19(36-25(27,28)29)8-6-17(20)12-21(34)15-2-4-16(5-3-15)23(30)33-10-1-11-33;/h2-9,13-14,30H,1,10-12H2,(H,31,32,35);1H4/b30-23-;
InChIKeyNQMXDRZMXRMUHQ-KZJPCHATSA-N
MW532.95 g/mol
LogP5.98
Rot. Bonds7

About 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane

2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane (PubChem CID 159855779) has the molecular formula C26H24ClF3N4O3 and a molecular weight of 532.95 g/mol. Its IUPAC name is 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane.

Molecular Properties

Compound Name2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane
PubChem CID159855779
Molecular FormulaC26H24ClF3N4O3
Molecular Weight532.95 g/mol
Exact Mass532.15
IUPAC Name2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane
SMILESC.[H]/N=C(/c1ccc(C(=O)Cc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1
InChIInChI=1S/C25H20ClF3N4O3.CH4/c26-18-7-9-22(31-14-18)32-24(35)20-13-19(36-25(27,28)29)8-6-17(20)12-21(34)15-2-4-16(5-3-15)23(30)33-10-1-11-33;/h2-9,13-14,30H,1,10-12H2,(H,31,32,35);1H4/b30-23-;
InChIKeyNQMXDRZMXRMUHQ-KZJPCHATSA-N
XLogP5.98
TPSA95.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.95
LogP ≤ 55.98
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
N-(2-(5-chloropyridin-2-ylcarbamoyl)-4-methoxyphenyl)-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10298858
N-{2-[4-(5-Chloro-pyridin-2-yl)-piperazin-1-yl]-ethyl}-3-methoxy-benzamide
CID 44369020
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-(trifluoromethoxy)benzamide
CID 44565789
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-(2,2,2-trifluoroethoxy)benzamide
CID 44565790
3-(benzyloxy)-N-(5-chloropyridin-2-yl)benzamide
CID 738270
N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methoxyphenyl)benzamide
CID 166626375
N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide
CID 166630297
N-(5-chloropyridin-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 738260
N-(5-chloro-2-pyridinyl)-2-(5,6-dimethyl-9-oxoxanthen-4-yl)acetamide
CID 71550189
3-Pyridinecarboxamide, 6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]-1-piperazinyl]-N-(3-phenylpropyl)-
CID 71717375
3-chloro-N-(4-chloro-2-pyridyl)-8-methoxy-10-oxo-9H-anthracene-1-carboxamide
CID 71593682

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane?
The IUPAC name of 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane (CID 159855779) is 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane.
What is the SMILES notation for 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane?
The canonical SMILES for 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane is C.[H]/N=C(/c1ccc(C(=O)Cc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1.
What is the InChIKey of 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane?
The InChIKey is NQMXDRZMXRMUHQ-KZJPCHATSA-N. The full InChI is InChI=1S/C25H20ClF3N4O3.CH4/c26-18-7-9-22(31-14-18)32-24(35)20-13-19(36-25(27,28)29)8-6-17(20)12-21(34)15-2-4-16(5-3-15)23(30)33-10-1-11-33;/h2-9,13-14,30H,1,10-12H2,(H,31,32,35);1H4/b30-23-;.
What are the key properties of 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane?
2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane has a molecular weight of 532.95 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;methane is sourced from PubChem (CID 159855779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).