N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide

C17H17ClF3N3O3S — CID 27888872

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide
SMILESCS(=O)(=O)Cc1cccc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C17H17ClF3N3O3S/c1-28(26,27)10-11-3-2-4-12(7-11)16(25)23-6-5-22-15-14(18)8-13(9-24-15)17(19,20)21/h2-4,7-9H,5-6,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyCFBQWUVYSJUMRU-UHFFFAOYSA-N
MW435.86 g/mol
LogP3.14
Rot. Bonds7

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide (PubChem CID 27888872) has the molecular formula C17H17ClF3N3O3S and a molecular weight of 435.86 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide
PubChem CID27888872
Molecular FormulaC17H17ClF3N3O3S
Molecular Weight435.86 g/mol
Exact Mass435.06
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide
SMILESCS(=O)(=O)Cc1cccc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C17H17ClF3N3O3S/c1-28(26,27)10-11-3-2-4-12(7-11)16(25)23-6-5-22-15-14(18)8-13(9-24-15)17(19,20)21/h2-4,7-9H,5-6,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyCFBQWUVYSJUMRU-UHFFFAOYSA-N
XLogP3.14
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 46592275
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide
CID 32642523
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(propanoylamino)pyridine-4-carboxamide
CID 142503793
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(trifluoromethyl)benzamide
CID 27888731
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-iodobenzamide
CID 26373720
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]methanesulfonamide
CID 3847361
N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 46593147
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-phenylimidazole-4-carboxamide
CID 27888825
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 32643056
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide
CID 33106435
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide
CID 35405703
2-chloro-N-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]benzamide
CID 27888885

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide (CID 27888872) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide is CS(=O)(=O)Cc1cccc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide?
The InChIKey is CFBQWUVYSJUMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O3S/c1-28(26,27)10-11-3-2-4-12(7-11)16(25)23-6-5-22-15-14(18)8-13(9-24-15)17(19,20)21/h2-4,7-9H,5-6,10H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide has a molecular weight of 435.86 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 27888872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).