7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid

C33H32F4N8O3 — CID 90670368

About 7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid

7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid (PubChem CID 90670368) has the molecular formula C33H32F4N8O3 and a molecular weight of 664.66 g/mol. Its IUPAC name is 7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
• PubChem CID: 90670368
• Molecular Formula: C33H32F4N8O3
• Molecular Weight: 664.66 g/mol
• Exact Mass: 664.25
• IUPAC Name: 7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
• SMILES: CC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C33H32F4N8O3/c1-32(2,3)45-30(39-40-41-45)28(21-8-10-38-11-9-21)43-14-12-42(13-15-43)27-17-26-23(16-25(27)34)29(46)24(31(47)48)19-44(26)18-20-4-6-22(7-5-20)33(35,36)37/h4-11,16-17,19,28H,12-15,18H2,1-3H3,(H,47,48)
• InChIKey: NDVVPNQFOKAHKY-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 122.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid (CID 90670368) is 7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid is CC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of 7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?

The InChIKey is NDVVPNQFOKAHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N8O3/c1-32(2,3)45-30(39-40-41-45)28(21-8-10-38-11-9-21)43-14-12-42(13-15-43)27-17-26-23(16-25(27)34)29(46)24(31(47)48)19-44(26)18-20-4-6-22(7-5-20)33(35,36)37/h4-11,16-17,19,28H,12-15,18H2,1-3H3,(H,47,48).

What are the key properties of 7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?

7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid has a molecular weight of 664.66 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 90670368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).