2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine

C₆₁H₆₄F₁₆N₁₄O₂ — CID 162263536

About 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine

2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine (PubChem CID 162263536) has the molecular formula C₆₁H₆₄F₁₆N₁₄O₂ and a molecular weight of 1329.25 g/mol. Its IUPAC name is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine.

Molecular Properties

• Compound Name: 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine
• PubChem CID: 162263536
• Molecular Formula: C₆₁H₆₄F₁₆N₁₄O₂
• Molecular Weight: 1329.25 g/mol
• Exact Mass: 1328.51
• IUPAC Name: 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine
• SMILES: CCN(CC1CCCC1)c1nc2cc(F)cc(F)c2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CCO)n1.CCN(CC1CCCC1)c1nc2cc(F)cc(F)c2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CCOC)n1
• InChI: InChI=1S/C31H33F8N7O.C30H31F8N7O/c1-3-44(16-19-6-4-5-7-19)28-21(12-25-26(33)14-24(32)15-27(25)40-28)18-45(29-41-43-46(42-29)8-9-47-2)17-20-10-22(30(34,35)36)13-23(11-20)31(37,38)39;1-2-43(15-18-5-3-4-6-18)27-20(11-24-25(32)13-23(31)14-26(24)39-27)17-44(28-40-42-45(41-28)7-8-46)16-19-9-21(29(33,34)35)12-22(10-19)30(36,37)38/h10-15,19H,3-9,16-18H2,1-2H3;9-14,18,46H,2-8,15-17H2,1H3
• InChIKey: ZZOWXAPCSDLGJE-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 155.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.25
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine?

The IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine (CID 162263536) is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine.

What is the SMILES notation for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine?

The canonical SMILES for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine is CCN(CC1CCCC1)c1nc2cc(F)cc(F)c2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CCO)n1.CCN(CC1CCCC1)c1nc2cc(F)cc(F)c2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CCOC)n1.

What is the InChIKey of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine?

The InChIKey is ZZOWXAPCSDLGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F8N7O.C30H31F8N7O/c1-3-44(16-19-6-4-5-7-19)28-21(12-25-26(33)14-24(32)15-27(25)40-28)18-45(29-41-43-46(42-29)8-9-47-2)17-20-10-22(30(34,35)36)13-23(11-20)31(37,38)39;1-2-43(15-18-5-3-4-6-18)27-20(11-24-25(32)13-23(31)14-26(24)39-27)17-44(28-40-42-45(41-28)7-8-46)16-19-9-21(29(33,34)35)12-22(10-19)30(36,37)38/h10-15,19H,3-9,16-18H2,1-2H3;9-14,18,46H,2-8,15-17H2,1H3.

What are the key properties of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine?

2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine has a molecular weight of 1329.25 g/mol, XLogP of 14.16, 23 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine is sourced from PubChem (CID 162263536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162263536 — identifiers, structure, computed properties (public domain)

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