4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

C28H29F3N2O2S — CID 67377283

IUPAC4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC(C)c1ccccc1C1c2ccsc2CCN1C(=O)CCC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H29F3N2O2S/c1-18(2)21-8-3-4-9-22(21)27-23-13-15-36-24(23)12-14-33(27)26(35)11-10-25(34)32-17-19-6-5-7-20(16-19)28(29,30)31/h3-9,13,15-16,18,27H,10-12,14,17H2,1-2H3,(H,32,34)
InChIKeySXHOIUUSZPNSGD-UHFFFAOYSA-N
MW514.61 g/mol
LogP6.46
Rot. Bonds7

About 4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 67377283) has the molecular formula C28H29F3N2O2S and a molecular weight of 514.61 g/mol. Its IUPAC name is 4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID67377283
Molecular FormulaC28H29F3N2O2S
Molecular Weight514.61 g/mol
Exact Mass514.19
IUPAC Name4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC(C)c1ccccc1C1c2ccsc2CCN1C(=O)CCC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H29F3N2O2S/c1-18(2)21-8-3-4-9-22(21)27-23-13-15-36-24(23)12-14-33(27)26(35)11-10-25(34)32-17-19-6-5-7-20(16-19)28(29,30)31/h3-9,13,15-16,18,27H,10-12,14,17H2,1-2H3,(H,32,34)
InChIKeySXHOIUUSZPNSGD-UHFFFAOYSA-N
XLogP6.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide with MolForge

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Related Compounds

4-(2-methyl-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 45377742
N-[(3,4-difluorophenyl)methyl]-4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanamide
CID 45376387
4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 160683727
trans-(1S,2S)-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 67358784
4-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93143154
N-(3,3-diphenylpropyl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide
CID 45377322
4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 25070122
4-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93305104
N-(cyclohexylmethyl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide
CID 45377195
1-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 7237818
4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 18168670
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 42525374

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 67377283) is 4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is CC(C)c1ccccc1C1c2ccsc2CCN1C(=O)CCC(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is SXHOIUUSZPNSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O2S/c1-18(2)21-8-3-4-9-22(21)27-23-13-15-36-24(23)12-14-33(27)26(35)11-10-25(34)32-17-19-6-5-7-20(16-19)28(29,30)31/h3-9,13,15-16,18,27H,10-12,14,17H2,1-2H3,(H,32,34).
What are the key properties of 4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 514.61 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 67377283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).