4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C18H21BrF3N3OS — CID 59427907

IUPAC4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cc(Br)cs1
InChIInChI=1S/C18H21BrF3N3OS/c1-24(2)7-4-8-25(3)15-6-5-12(18(20,21)22)9-14(15)23-17(26)16-10-13(19)11-27-16/h5-6,9-11H,4,7-8H2,1-3H3,(H,23,26)
InChIKeyZGIPBZNRYDFLRC-UHFFFAOYSA-N
MW464.35 g/mol
LogP5.17
Rot. Bonds7

About 4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 59427907) has the molecular formula C18H21BrF3N3OS and a molecular weight of 464.35 g/mol. Its IUPAC name is 4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
PubChem CID59427907
Molecular FormulaC18H21BrF3N3OS
Molecular Weight464.35 g/mol
Exact Mass463.05
IUPAC Name4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cc(Br)cs1
InChIInChI=1S/C18H21BrF3N3OS/c1-24(2)7-4-8-25(3)15-6-5-12(18(20,21)22)9-14(15)23-17(26)16-10-13(19)11-27-16/h5-6,9-11H,4,7-8H2,1-3H3,(H,23,26)
InChIKeyZGIPBZNRYDFLRC-UHFFFAOYSA-N
XLogP5.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 59427907) is 4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is CN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cc(Br)cs1.
What is the InChIKey of 4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is ZGIPBZNRYDFLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF3N3OS/c1-24(2)7-4-8-25(3)15-6-5-12(18(20,21)22)9-14(15)23-17(26)16-10-13(19)11-27-16/h5-6,9-11H,4,7-8H2,1-3H3,(H,23,26).
What are the key properties of 4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 464.35 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 59427907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).