4-N-[2-[1-(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]ethyl]cyclohexane-1,4-diamine

C₃₀H₃₈F₃N₃O — CID 160659882

About 4-N-[2-[1-(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]ethyl]cyclohexane-1,4-diamine

4-N-[2-[1-(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]ethyl]cyclohexane-1,4-diamine (PubChem CID 160659882) has the molecular formula C₃₀H₃₈F₃N₃O and a molecular weight of 513.65 g/mol. Its IUPAC name is 4-N-[2-[1-(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]ethyl]cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-[1-(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]ethyl]cyclohexane-1,4-diamine
• PubChem CID: 160659882
• Molecular Formula: C₃₀H₃₈F₃N₃O
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.30
• IUPAC Name: 4-N-[2-[1-(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]ethyl]cyclohexane-1,4-diamine
• SMILES: NC1CCC(NCCc2cn(CC3CCCCC3)c3ccc(-c4cccc(OC(F)(F)F)c4)cc23)CC1
• InChI: InChI=1S/C30H38F3N3O/c31-30(32,33)37-27-8-4-7-22(17-27)23-9-14-29-28(18-23)24(15-16-35-26-12-10-25(34)11-13-26)20-36(29)19-21-5-2-1-3-6-21/h4,7-9,14,17-18,20-21,25-26,35H,1-3,5-6,10-13,15-16,19,34H2
• InChIKey: WJAOLLABOWRLRX-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 52.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[1-(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]ethyl]cyclohexane-1,4-diamine?

The IUPAC name of 4-N-[2-[1-(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]ethyl]cyclohexane-1,4-diamine (CID 160659882) is 4-N-[2-[1-(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]ethyl]cyclohexane-1,4-diamine.

What is the SMILES notation for 4-N-[2-[1-(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]ethyl]cyclohexane-1,4-diamine?

The canonical SMILES for 4-N-[2-[1-(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]ethyl]cyclohexane-1,4-diamine is NC1CCC(NCCc2cn(CC3CCCCC3)c3ccc(-c4cccc(OC(F)(F)F)c4)cc23)CC1.

What is the InChIKey of 4-N-[2-[1-(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]ethyl]cyclohexane-1,4-diamine?

The InChIKey is WJAOLLABOWRLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O/c31-30(32,33)37-27-8-4-7-22(17-27)23-9-14-29-28(18-23)24(15-16-35-26-12-10-25(34)11-13-26)20-36(29)19-21-5-2-1-3-6-21/h4,7-9,14,17-18,20-21,25-26,35H,1-3,5-6,10-13,15-16,19,34H2.

What are the key properties of 4-N-[2-[1-(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]ethyl]cyclohexane-1,4-diamine?

4-N-[2-[1-(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]ethyl]cyclohexane-1,4-diamine has a molecular weight of 513.65 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[1-(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]ethyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 160659882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160659882 — identifiers, structure, computed properties (public domain)

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