N-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C16H17F3N2OS — CID 118707066

IUPACN-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCC(C)CNc1cc(NC(=O)c2cccs2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2OS/c1-10(2)9-20-12-6-11(16(17,18)19)7-13(8-12)21-15(22)14-4-3-5-23-14/h3-8,10,20H,9H2,1-2H3,(H,21,22)
InChIKeyAQIGJCZBZXSONM-UHFFFAOYSA-N
MW342.39 g/mol
LogP5.09
Rot. Bonds5

About N-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

N-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 118707066) has the molecular formula C16H17F3N2OS and a molecular weight of 342.39 g/mol. Its IUPAC name is N-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
PubChem CID118707066
Molecular FormulaC16H17F3N2OS
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC NameN-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCC(C)CNc1cc(NC(=O)c2cccs2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2OS/c1-10(2)9-20-12-6-11(16(17,18)19)7-13(8-12)21-15(22)14-4-3-5-23-14/h3-8,10,20H,9H2,1-2H3,(H,21,22)
InChIKeyAQIGJCZBZXSONM-UHFFFAOYSA-N
XLogP5.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.39
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 118707066) is N-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is CC(C)CNc1cc(NC(=O)c2cccs2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is AQIGJCZBZXSONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2OS/c1-10(2)9-20-12-6-11(16(17,18)19)7-13(8-12)21-15(22)14-4-3-5-23-14/h3-8,10,20H,9H2,1-2H3,(H,21,22).
What are the key properties of N-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
N-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 342.39 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 118707066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).