N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]amino]propyl]butane-1,4-diamine;deuteriomethane

C30H29F12N5 — CID 161164664

About N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]amino]propyl]butane-1,4-diamine;deuteriomethane

N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]amino]propyl]butane-1,4-diamine;deuteriomethane (PubChem CID 161164664) has the molecular formula C30H29F12N5 and a molecular weight of 688.58 g/mol. Its IUPAC name is N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]amino]propyl]butane-1,4-diamine;deuteriomethane.

Molecular Properties

• Compound Name: N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]amino]propyl]butane-1,4-diamine;deuteriomethane
• PubChem CID: 161164664
• Molecular Formula: C30H29F12N5
• Molecular Weight: 688.58 g/mol
• Exact Mass: 688.23
• IUPAC Name: N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]amino]propyl]butane-1,4-diamine;deuteriomethane
• SMILES: FC(F)(F)c1cc(NCCCCNCCCNc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c2cccc(C(F)(F)F)c2n1.[2H]C
• InChI: InChI=1S/C29H25F12N5.CH4/c30-26(31,32)18-8-3-6-16-20(14-22(28(36,37)38)45-24(16)18)43-12-2-1-10-42-11-5-13-44-21-15-23(29(39,40)41)46-25-17(21)7-4-9-19(25)27(33,34)35;/h3-4,6-9,14-15,42H,1-2,5,10-13H2,(H,43,45)(H,44,46);1H4/i;1D
• InChIKey: UQJFYZLXMHGWLR-DIYDOPDJSA-N
• XLogP: 9.78
• TPSA: 61.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.58
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]amino]propyl]butane-1,4-diamine;deuteriomethane?

The IUPAC name of N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]amino]propyl]butane-1,4-diamine;deuteriomethane (CID 161164664) is N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]amino]propyl]butane-1,4-diamine;deuteriomethane.

What is the SMILES notation for N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]amino]propyl]butane-1,4-diamine;deuteriomethane?

The canonical SMILES for N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]amino]propyl]butane-1,4-diamine;deuteriomethane is FC(F)(F)c1cc(NCCCCNCCCNc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c2cccc(C(F)(F)F)c2n1.[2H]C.

What is the InChIKey of N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]amino]propyl]butane-1,4-diamine;deuteriomethane?

The InChIKey is UQJFYZLXMHGWLR-DIYDOPDJSA-N. The full InChI is InChI=1S/C29H25F12N5.CH4/c30-26(31,32)18-8-3-6-16-20(14-22(28(36,37)38)45-24(16)18)43-12-2-1-10-42-11-5-13-44-21-15-23(29(39,40)41)46-25-17(21)7-4-9-19(25)27(33,34)35;/h3-4,6-9,14-15,42H,1-2,5,10-13H2,(H,43,45)(H,44,46);1H4/i;1D.

What are the key properties of N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]amino]propyl]butane-1,4-diamine;deuteriomethane?

N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]amino]propyl]butane-1,4-diamine;deuteriomethane has a molecular weight of 688.58 g/mol, XLogP of 9.78, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[3-[[2,8-bis(trifluoromethyl)quinolin-4-yl]amino]propyl]butane-1,4-diamine;deuteriomethane is sourced from PubChem (CID 161164664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).