N-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide

C18H20F3N3O2S — CID 55642461

IUPACN-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)CCCNC(=O)c2cccs2)c(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O2S/c1-24(2)12-7-8-14(13(11-12)18(19,20)21)23-16(25)6-3-9-22-17(26)15-5-4-10-27-15/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyNTRDWHYJXHYNPJ-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.98
Rot. Bonds7

About N-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 55642461) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID55642461
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC NameN-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)CCCNC(=O)c2cccs2)c(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O2S/c1-24(2)12-7-8-14(13(11-12)18(19,20)21)23-16(25)6-3-9-22-17(26)15-5-4-10-27-15/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyNTRDWHYJXHYNPJ-UHFFFAOYSA-N
XLogP3.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide
CID 55765362
methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate
CID 39753213
N-[4-[[6-(dimethylamino)-3-pyridinyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 30294941
N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 29168982
N-[4-[(4-methyl-2-pyridinyl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 51274545
N-[4-(4-chloro-2-methoxy-5-methylanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 30951780
N-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499621
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
2-(4-bromophenyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]acetamide
CID 46426398
N-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 78793932
N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497031

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide (CID 55642461) is N-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide is CN(C)c1ccc(NC(=O)CCCNC(=O)c2cccs2)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is NTRDWHYJXHYNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c1-24(2)12-7-8-14(13(11-12)18(19,20)21)23-16(25)6-3-9-22-17(26)15-5-4-10-27-15/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of N-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 55642461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).