5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide

C23H22F3NO2S — CID 141148321

IUPAC5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide
SMILESCCC(Oc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(N)=O)s1
InChIInChI=1S/C23H22F3NO2S/c1-4-18(19-9-10-20(30-19)22(27)28)29-17-11-13(2)21(14(3)12-17)15-5-7-16(8-6-15)23(24,25)26/h5-12,18H,4H2,1-3H3,(H2,27,28)
InChIKeyIXWMXOYCBJGKCQ-UHFFFAOYSA-N
MW433.50 g/mol
LogP6.68
Rot. Bonds6

About 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide

5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide (PubChem CID 141148321) has the molecular formula C23H22F3NO2S and a molecular weight of 433.50 g/mol. Its IUPAC name is 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide
PubChem CID141148321
Molecular FormulaC23H22F3NO2S
Molecular Weight433.50 g/mol
Exact Mass433.13
IUPAC Name5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide
SMILESCCC(Oc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(N)=O)s1
InChIInChI=1S/C23H22F3NO2S/c1-4-18(19-9-10-20(30-19)22(27)28)29-17-11-13(2)21(14(3)12-17)15-5-7-16(8-6-15)23(24,25)26/h5-12,18H,4H2,1-3H3,(H2,27,28)
InChIKeyIXWMXOYCBJGKCQ-UHFFFAOYSA-N
XLogP6.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide?
The IUPAC name of 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide (CID 141148321) is 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide is CCC(Oc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(N)=O)s1.
What is the InChIKey of 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide?
The InChIKey is IXWMXOYCBJGKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO2S/c1-4-18(19-9-10-20(30-19)22(27)28)29-17-11-13(2)21(14(3)12-17)15-5-7-16(8-6-15)23(24,25)26/h5-12,18H,4H2,1-3H3,(H2,27,28).
What are the key properties of 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide?
5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide has a molecular weight of 433.50 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 141148321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).