1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C37H35F4N7O4 — CID 177171887

About 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171887) has the molecular formula C37H35F4N7O4 and a molecular weight of 717.72 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• PubChem CID: 177171887
• Molecular Formula: C37H35F4N7O4
• Molecular Weight: 717.72 g/mol
• Exact Mass: 717.27
• IUPAC Name: 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• SMILES: COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccccc4OC(F)(F)F)CC3)cc12
• InChI: InChI=1S/C37H35F4N7O4/c1-51-31-10-4-2-8-25(31)27-21-26(24-7-6-14-47(23-24)33(49)12-15-48-16-13-42-44-48)34(38)35-28(27)22-29(43-35)36(50)46-19-17-45(18-20-46)30-9-3-5-11-32(30)52-37(39,40)41/h2-5,7-11,13,16,21-22,43H,6,12,14-15,17-20,23H2,1H3
• InChIKey: MGWMNVIHNIKLPD-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 108.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.72
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171887) is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The canonical SMILES for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccccc4OC(F)(F)F)CC3)cc12.

What is the InChIKey of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The InChIKey is MGWMNVIHNIKLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F4N7O4/c1-51-31-10-4-2-8-25(31)27-21-26(24-7-6-14-47(23-24)33(49)12-15-48-16-13-42-44-48)34(38)35-28(27)22-29(43-35)36(50)46-19-17-45(18-20-46)30-9-3-5-11-32(30)52-37(39,40)41/h2-5,7-11,13,16,21-22,43H,6,12,14-15,17-20,23H2,1H3.

What are the key properties of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 717.72 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).