methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate

C16H14F3NO4S — CID 69052819

IUPACmethyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC(C)c2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C16H14F3NO4S/c1-9(10-4-3-5-11(8-10)24-16(17,18)19)20-14(21)12-6-7-13(25-12)15(22)23-2/h3-9H,1-2H3,(H,20,21)
InChIKeyKVAROKQZCWMHLO-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.92
Rot. Bonds5

About methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate

methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate (PubChem CID 69052819) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate
PubChem CID69052819
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Namemethyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC(C)c2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C16H14F3NO4S/c1-9(10-4-3-5-11(8-10)24-16(17,18)19)20-14(21)12-6-7-13(25-12)15(22)23-2/h3-9H,1-2H3,(H,20,21)
InChIKeyKVAROKQZCWMHLO-UHFFFAOYSA-N
XLogP3.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 17329824
methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate
CID 69053685
butan-2-amine;N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 171931063
4,4,5,5-tetrafluoro-3-hydroxy-3-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 139414552
(3R)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;(3S)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 157286212
methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 107105204
2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 10435316
4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 999661
(3S)-5,5,5-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 139428063
methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
CID 55823981
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate (CID 69052819) is methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)NC(C)c2cccc(OC(F)(F)F)c2)s1.
What is the InChIKey of methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate?
The InChIKey is KVAROKQZCWMHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-9(10-4-3-5-11(8-10)24-16(17,18)19)20-14(21)12-6-7-13(25-12)15(22)23-2/h3-9H,1-2H3,(H,20,21).
What are the key properties of methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate?
methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate has a molecular weight of 373.35 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 69052819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).