3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[3-cyclopropylpropyl(methyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2,2-dimethylpropanoic acid

C32H35F6N7O2 — CID 24758988

About 3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[3-cyclopropylpropyl(methyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[3-cyclopropylpropyl(methyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 24758988) has the molecular formula C32H35F6N7O2 and a molecular weight of 663.67 g/mol. Its IUPAC name is 3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[3-cyclopropylpropyl(methyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[3-cyclopropylpropyl(methyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 24758988
• Molecular Formula: C32H35F6N7O2
• Molecular Weight: 663.67 g/mol
• Exact Mass: 663.28
• IUPAC Name: 3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[3-cyclopropylpropyl(methyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CN(CCCC1CC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CC(C)(C)C(=O)O)n1
• InChI: InChI=1S/C32H35F6N7O2/c1-30(2,28(46)47)19-45-41-29(40-42-45)44(17-21-13-24(31(33,34)35)16-25(14-21)32(36,37)38)18-23-15-22-8-4-5-9-26(22)39-27(23)43(3)12-6-7-20-10-11-20/h4-5,8-9,13-16,20H,6-7,10-12,17-19H2,1-3H3,(H,46,47)
• InChIKey: CPMSZIKZVJCMCX-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.67
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[3-cyclopropylpropyl(methyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[3-cyclopropylpropyl(methyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2,2-dimethylpropanoic acid (CID 24758988) is 3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[3-cyclopropylpropyl(methyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[3-cyclopropylpropyl(methyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[3-cyclopropylpropyl(methyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2,2-dimethylpropanoic acid is CN(CCCC1CC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CC(C)(C)C(=O)O)n1.

What is the InChIKey of 3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[3-cyclopropylpropyl(methyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is CPMSZIKZVJCMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F6N7O2/c1-30(2,28(46)47)19-45-41-29(40-42-45)44(17-21-13-24(31(33,34)35)16-25(14-21)32(36,37)38)18-23-15-22-8-4-5-9-26(22)39-27(23)43(3)12-6-7-20-10-11-20/h4-5,8-9,13-16,20H,6-7,10-12,17-19H2,1-3H3,(H,46,47).

What are the key properties of 3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[3-cyclopropylpropyl(methyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2,2-dimethylpropanoic acid?

3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[3-cyclopropylpropyl(methyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 663.67 g/mol, XLogP of 7.20, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[3-cyclopropylpropyl(methyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 24758988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).