(5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine

C38H49F3N6 — CID 126653462

About (5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine

(5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine (PubChem CID 126653462) has the molecular formula C38H49F3N6 and a molecular weight of 646.85 g/mol. Its IUPAC name is (5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine.

Molecular Properties

• Compound Name: (5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine
• PubChem CID: 126653462
• Molecular Formula: C38H49F3N6
• Molecular Weight: 646.85 g/mol
• Exact Mass: 646.40
• IUPAC Name: (5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine
• SMILES: [H]/N=C1\N(CCCC[C@H]2CN=C(N)N2CCc2cccc(C(F)(F)F)c2)C[C@@H](Cc2cccc3ccccc23)N1CCC1CCCCC1
• InChI: InChI=1S/C38H49F3N6/c39-38(40,41)32-16-8-12-29(24-32)20-22-46-33(26-44-36(46)42)17-6-7-21-45-27-34(25-31-15-9-14-30-13-4-5-18-35(30)31)47(37(45)43)23-19-28-10-2-1-3-11-28/h4-5,8-9,12-16,18,24,28,33-34,43H,1-3,6-7,10-11,17,19-23,25-27H2,(H2,42,44)/b43-37+/t33-,34+/m0/s1
• InChIKey: WSPOXYORVCICBI-ZLDFTSKQSA-N
• XLogP: 7.70
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.85
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?

The IUPAC name of (5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine (CID 126653462) is (5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine.

What is the SMILES notation for (5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?

The canonical SMILES for (5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine is [H]/N=C1\N(CCCC[C@H]2CN=C(N)N2CCc2cccc(C(F)(F)F)c2)C[C@@H](Cc2cccc3ccccc23)N1CCC1CCCCC1.

What is the InChIKey of (5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?

The InChIKey is WSPOXYORVCICBI-ZLDFTSKQSA-N. The full InChI is InChI=1S/C38H49F3N6/c39-38(40,41)32-16-8-12-29(24-32)20-22-46-33(26-44-36(46)42)17-6-7-21-45-27-34(25-31-15-9-14-30-13-4-5-18-35(30)31)47(37(45)43)23-19-28-10-2-1-3-11-28/h4-5,8-9,12-16,18,24,28,33-34,43H,1-3,6-7,10-11,17,19-23,25-27H2,(H2,42,44)/b43-37+/t33-,34+/m0/s1.

What are the key properties of (5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?

(5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 646.85 g/mol, XLogP of 7.70, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 126653462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).