N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide

C21H20F3NO3S — CID 44826572

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
SMILESCC(C)c1ccc(N(C(=O)c2cccc(C(F)(F)F)c2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H20F3NO3S/c1-14(2)15-6-8-18(9-7-15)25(19-10-11-29(27,28)13-19)20(26)16-4-3-5-17(12-16)21(22,23)24/h3-12,14,19H,13H2,1-2H3
InChIKeyBLOLOCBTNVRNRT-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.79
Rot. Bonds4

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide (PubChem CID 44826572) has the molecular formula C21H20F3NO3S and a molecular weight of 423.46 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
PubChem CID44826572
Molecular FormulaC21H20F3NO3S
Molecular Weight423.46 g/mol
Exact Mass423.11
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
SMILESCC(C)c1ccc(N(C(=O)c2cccc(C(F)(F)F)c2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H20F3NO3S/c1-14(2)15-6-8-18(9-7-15)25(19-10-11-29(27,28)13-19)20(26)16-4-3-5-17(12-16)21(22,23)24/h3-12,14,19H,13H2,1-2H3
InChIKeyBLOLOCBTNVRNRT-UHFFFAOYSA-N
XLogP4.79
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide
CID 27545952
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide
CID 7487211
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide
CID 40505789
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-3-methoxybenzamide
CID 40505746
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(3-methylphenyl)benzamide
CID 9196286
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-fluoro-N-(4-fluorophenyl)benzamide
CID 40505743
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 7486940
(2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide
CID 7486967
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 51439746
4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
CID 43954685
N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluorobenzamide
CID 40505446
N-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methylbenzamide
CID 43954658

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide (CID 44826572) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide is CC(C)c1ccc(N(C(=O)c2cccc(C(F)(F)F)c2)C2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide?
The InChIKey is BLOLOCBTNVRNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3S/c1-14(2)15-6-8-18(9-7-15)25(19-10-11-29(27,28)13-19)20(26)16-4-3-5-17(12-16)21(22,23)24/h3-12,14,19H,13H2,1-2H3.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide has a molecular weight of 423.46 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44826572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).