[3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate

C20H12F5NO4S — CID 68798594

IUPAC[3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCN(C(=O)c1ccc(C(F)(F)F)c(F)c1F)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C20H12F5NO4S/c1-26(17(27)11-7-8-12(20(23,24)25)16(22)15(11)21)13-9-14(10-5-3-2-4-6-10)31-18(13)30-19(28)29/h2-9H,1H3,(H,28,29)
InChIKeyIWALEMUYCYBVDK-UHFFFAOYSA-N
MW457.38 g/mol
LogP6.05
Rot. Bonds4

About [3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68798594) has the molecular formula C20H12F5NO4S and a molecular weight of 457.38 g/mol. Its IUPAC name is [3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68798594
Molecular FormulaC20H12F5NO4S
Molecular Weight457.38 g/mol
Exact Mass457.04
IUPAC Name[3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCN(C(=O)c1ccc(C(F)(F)F)c(F)c1F)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C20H12F5NO4S/c1-26(17(27)11-7-8-12(20(23,24)25)16(22)15(11)21)13-9-14(10-5-3-2-4-6-10)31-18(13)30-19(28)29/h2-9H,1H3,(H,28,29)
InChIKeyIWALEMUYCYBVDK-UHFFFAOYSA-N
XLogP6.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(3-hydroxyphenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate
CID 68800292
[3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68798302
[3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799633
[3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799598
[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid
CID 87106901
[3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68800429
3-fluoro-N,2-dimethyl-N-(2-phenylphenyl)-5-(trifluoromethyl)benzamide
CID 67626840
[3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799462
2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 22387545
2-fluoro-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)benzamide
CID 112698072
N-cyclobutyl-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 113252164
[3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799790

Frequently Asked Questions

What is the IUPAC name of [3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68798594) is [3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate is CN(C(=O)c1ccc(C(F)(F)F)c(F)c1F)c1cc(-c2ccccc2)sc1OC(=O)O.
What is the InChIKey of [3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is IWALEMUYCYBVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5NO4S/c1-26(17(27)11-7-8-12(20(23,24)25)16(22)15(11)21)13-9-14(10-5-3-2-4-6-10)31-18(13)30-19(28)29/h2-9H,1H3,(H,28,29).
What are the key properties of [3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 457.38 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68798594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).