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

C26H23F3N2O2S — CID 67358784

About 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

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 (PubChem CID 67358784) has the molecular formula C26H23F3N2O2S and a molecular weight of 484.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67358784
• Molecular Formula: C26H23F3N2O2S
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.14
• IUPAC Name: 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
• SMILES: O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]1C(=O)N1CCc2sccc2C1c1ccccc1
• InChI: InChI=1S/C26H23F3N2O2S/c27-26(28,29)18-8-4-5-16(13-18)15-30-24(32)20-14-21(20)25(33)31-11-9-22-19(10-12-34-22)23(31)17-6-2-1-3-7-17/h1-8,10,12-13,20-21,23H,9,11,14-15H2,(H,30,32)/t20-,21-,23?/m0/s1
• InChIKey: ZPDASYGCCGPXAX-MMBKUXRPSA-N
• XLogP: 5.19
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]1C(=O)N1CCc2sccc2C1c1ccccc1.

What is the InChIKey of 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?

The InChIKey is ZPDASYGCCGPXAX-MMBKUXRPSA-N. The full InChI is InChI=1S/C26H23F3N2O2S/c27-26(28,29)18-8-4-5-16(13-18)15-30-24(32)20-14-21(20)25(33)31-11-9-22-19(10-12-34-22)23(31)17-6-2-1-3-7-17/h1-8,10,12-13,20-21,23H,9,11,14-15H2,(H,30,32)/t20-,21-,23?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 484.54 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 67358784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).