4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide

C19H22F3N3O2S — CID 46426990

IUPAC4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide
SMILESCc1cc(C(=O)CCC(=O)NCCCNc2ccc(C(F)(F)F)cn2)c(C)s1
InChIInChI=1S/C19H22F3N3O2S/c1-12-10-15(13(2)28-12)16(26)5-7-18(27)24-9-3-8-23-17-6-4-14(11-25-17)19(20,21)22/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,23,25)(H,24,27)
InChIKeySSVHASYRVUDUMU-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.36
Rot. Bonds9

About 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide

4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide (PubChem CID 46426990) has the molecular formula C19H22F3N3O2S and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide
PubChem CID46426990
Molecular FormulaC19H22F3N3O2S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide
SMILESCc1cc(C(=O)CCC(=O)NCCCNc2ccc(C(F)(F)F)cn2)c(C)s1
InChIInChI=1S/C19H22F3N3O2S/c1-12-10-15(13(2)28-12)16(26)5-7-18(27)24-9-3-8-23-17-6-4-14(11-25-17)19(20,21)22/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,23,25)(H,24,27)
InChIKeySSVHASYRVUDUMU-UHFFFAOYSA-N
XLogP4.36
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide with MolForge

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Related Compounds

N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 55545907
4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride
CID 119431451
1-amino-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclopropane-1-carboxamide
CID 119853879
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide
CID 46473778
5-[[5-(trifluoromethyl)-2-pyridinyl]amino]pentanamide
CID 114162427
4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide
CID 46427172
3,4-dimethyl-5-(methylsulfamoyl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
CID 46426611
methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 60631959
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111524218
(2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide
CID 94026449
7-fluoro-2-methyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]quinoline-4-carboxamide
CID 46473817
5-ethyl-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]thiophene-2-carboxamide
CID 55617719

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide (CID 46426990) is 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide is Cc1cc(C(=O)CCC(=O)NCCCNc2ccc(C(F)(F)F)cn2)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide?
The InChIKey is SSVHASYRVUDUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2S/c1-12-10-15(13(2)28-12)16(26)5-7-18(27)24-9-3-8-23-17-6-4-14(11-25-17)19(20,21)22/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide?
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide has a molecular weight of 413.47 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide is sourced from PubChem (CID 46426990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).