3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinolin-2-amine

C29H31F6N7O — CID 23729179

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinolin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinolin-2-amine (PubChem CID 23729179) has the molecular formula C29H31F6N7O and a molecular weight of 607.60 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinolin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinolin-2-amine
• PubChem CID: 23729179
• Molecular Formula: C29H31F6N7O
• Molecular Weight: 607.60 g/mol
• Exact Mass: 607.25
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinolin-2-amine
• SMILES: CCN(C[C@@H]1CCCO1)c1nc2c(C)cccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C29H31F6N7O/c1-4-41(17-24-9-6-10-43-24)26-21(13-20-8-5-7-18(2)25(20)36-26)16-42(27-37-39-40(3)38-27)15-19-11-22(28(30,31)32)14-23(12-19)29(33,34)35/h5,7-8,11-14,24H,4,6,9-10,15-17H2,1-3H3/t24-/m0/s1
• InChIKey: ISEFOJSLKPMMAU-DEOSSOPVSA-N
• XLogP: 6.32
• TPSA: 72.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.60
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinolin-2-amine?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinolin-2-amine (CID 23729179) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinolin-2-amine.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinolin-2-amine?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinolin-2-amine is CCN(C[C@@H]1CCCO1)c1nc2c(C)cccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinolin-2-amine?

The InChIKey is ISEFOJSLKPMMAU-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31F6N7O/c1-4-41(17-24-9-6-10-43-24)26-21(13-20-8-5-7-18(2)25(20)36-26)16-42(27-37-39-40(3)38-27)15-19-11-22(28(30,31)32)14-23(12-19)29(33,34)35/h5,7-8,11-14,24H,4,6,9-10,15-17H2,1-3H3/t24-/m0/s1.

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinolin-2-amine?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinolin-2-amine has a molecular weight of 607.60 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinolin-2-amine is sourced from PubChem (CID 23729179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).