N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide

C17H16F3N3O3S — CID 113013624

IUPACN-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(NC2CCS(=O)(=O)C2)nc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3O3S/c18-17(19,20)12-3-1-11(2-4-12)16(24)23-13-5-6-15(21-9-13)22-14-7-8-27(25,26)10-14/h1-6,9,14H,7-8,10H2,(H,21,22)(H,23,24)
InChIKeyKOWPGTSEOQNJNH-UHFFFAOYSA-N
MW399.39 g/mol
LogP2.95
Rot. Bonds4

About N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide

N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 113013624) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID113013624
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC NameN-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(NC2CCS(=O)(=O)C2)nc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3O3S/c18-17(19,20)12-3-1-11(2-4-12)16(24)23-13-5-6-15(21-9-13)22-14-7-8-27(25,26)10-14/h1-6,9,14H,7-8,10H2,(H,21,22)(H,23,24)
InChIKeyKOWPGTSEOQNJNH-UHFFFAOYSA-N
XLogP2.95
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109159319
N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide
CID 113028611
6-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)pyridine-3-carboxamide
CID 109159281
N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3,4-difluorobenzamide
CID 113028644
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
N-(3-chloro-4-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109159297
N-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)benzamide
CID 103789776
N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-2-(4-methylphenyl)acetamide
CID 113013629
N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-2-thiophen-2-ylacetamide
CID 113013605
N-(4-acetamidophenyl)-5-[(1,1-dioxothiolan-3-yl)amino]pyrazine-2-carboxamide
CID 109285306
4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 42362990
N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]thiophene-2-carboxamide
CID 113028610

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 113013624) is N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccc(NC2CCS(=O)(=O)C2)nc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is KOWPGTSEOQNJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c18-17(19,20)12-3-1-11(2-4-12)16(24)23-13-5-6-15(21-9-13)22-14-7-8-27(25,26)10-14/h1-6,9,14H,7-8,10H2,(H,21,22)(H,23,24).
What are the key properties of N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 399.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 113013624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).