4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide

C18H16F3NO2S2 — CID 38206907

IUPAC4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C18H16F3NO2S2/c19-18(20,21)24-15-4-1-3-14(11-15)22-16(23)12-5-7-13(8-6-12)17-25-9-2-10-26-17/h1,3-8,11,17H,2,9-10H2,(H,22,23)
InChIKeyUKONEVKZPASWKD-UHFFFAOYSA-N
MW399.46 g/mol
LogP5.71
Rot. Bonds4

About 4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide

4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 38206907) has the molecular formula C18H16F3NO2S2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID38206907
Molecular FormulaC18H16F3NO2S2
Molecular Weight399.46 g/mol
Exact Mass399.06
IUPAC Name4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C18H16F3NO2S2/c19-18(20,21)24-15-4-1-3-14(11-15)22-16(23)12-5-7-13(8-6-12)17-25-9-2-10-26-17/h1,3-8,11,17H,2,9-10H2,(H,22,23)
InChIKeyUKONEVKZPASWKD-UHFFFAOYSA-N
XLogP5.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.46
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(1,3-dithian-2-yl)benzoyl]amino]-N-methylbenzamide
CID 18208547
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide;hydrochloride
CID 171320799
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide;dihydrochloride
CID 165436568
4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide
CID 87008562
4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide
CID 8761867
4-(1,3-dithiolan-2-yl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 7962066
6-bromo-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 66463651
3-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid;hydrochloride
CID 67278377
(2R)-N-[3-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 32979083
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
3-methoxy-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38033064
4-(1,3-dithian-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38782760

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 38206907) is 4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of 4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is UKONEVKZPASWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2S2/c19-18(20,21)24-15-4-1-3-14(11-15)22-16(23)12-5-7-13(8-6-12)17-25-9-2-10-26-17/h1,3-8,11,17H,2,9-10H2,(H,22,23).
What are the key properties of 4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 399.46 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 38206907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).