1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine

C28H31F6N5 — CID 130282345

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine (PubChem CID 130282345) has the molecular formula C28H31F6N5 and a molecular weight of 551.58 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine
• PubChem CID: 130282345
• Molecular Formula: C28H31F6N5
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.25
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine
• SMILES: [H]/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1
• InChI: InChI=1S/C28H31F6N5/c1-2-38(15-18-7-3-4-8-18)25-21(13-20-9-5-6-10-24(20)37-25)17-39(26(35)36)16-19-11-22(27(29,30)31)14-23(12-19)28(32,33)34/h5-6,9-14,18H,2-4,7-8,15-17H2,1H3,(H3,35,36)
• InChIKey: NWAIUHRZRGYSEQ-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 69.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine (CID 130282345) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine.

What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine?

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine is [H]/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1.

What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine?

The InChIKey is NWAIUHRZRGYSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N5/c1-2-38(15-18-7-3-4-8-18)25-21(13-20-9-5-6-10-24(20)37-25)17-39(26(35)36)16-19-11-22(27(29,30)31)14-23(12-19)28(32,33)34/h5-6,9-14,18H,2-4,7-8,15-17H2,1H3,(H3,35,36).

What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine?

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine has a molecular weight of 551.58 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine is sourced from PubChem (CID 130282345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).