4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

C28H28F4N4O2S — CID 46074968

About 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 46074968) has the molecular formula C28H28F4N4O2S and a molecular weight of 560.62 g/mol. Its IUPAC name is 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• PubChem CID: 46074968
• Molecular Formula: C28H28F4N4O2S
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.19
• IUPAC Name: 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• SMILES: O=C(CN1CCc2sccc2C1c1cccc(F)c1)N1CCCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C28H28F4N4O2S/c29-21-6-1-4-19(16-21)26-23-9-15-39-24(23)8-12-36(26)18-25(37)34-10-3-11-35(14-13-34)27(38)33-22-7-2-5-20(17-22)28(30,31)32/h1-2,4-7,9,15-17,26H,3,8,10-14,18H2,(H,33,38)
• InChIKey: QPJXWJLIKIIGDD-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (CID 46074968) is 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is O=C(CN1CCc2sccc2C1c1cccc(F)c1)N1CCCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

The InChIKey is QPJXWJLIKIIGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N4O2S/c29-21-6-1-4-19(16-21)26-23-9-15-39-24(23)8-12-36(26)18-25(37)34-10-3-11-35(14-13-34)27(38)33-22-7-2-5-20(17-22)28(30,31)32/h1-2,4-7,9,15-17,26H,3,8,10-14,18H2,(H,33,38).

What are the key properties of 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 560.62 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 46074968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).