(5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine

C30H49F3N6 — CID 118735441

IUPAC(5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-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](CCCC)N1CCCCCCC
InChIInChI=1S/C30H49F3N6/c1-3-5-7-8-10-19-39-27(15-6-4-2)23-37(29(39)35)18-11-9-16-26-22-36-28(34)38(26)20-17-24-13-12-14-25(21-24)30(31,32)33/h12-14,21,26-27,35H,3-11,15-20,22-23H2,1-2H3,(H2,34,36)/b35-29-/t26-,27-/m0/s1
InChIKeyRJFLCXQIPTWBOC-NUCVFJARSA-N
MW550.76 g/mol
LogP6.50
Rot. Bonds17

About (5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine

(5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine (PubChem CID 118735441) has the molecular formula C30H49F3N6 and a molecular weight of 550.76 g/mol. Its IUPAC name is (5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name(5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine
PubChem CID118735441
Molecular FormulaC30H49F3N6
Molecular Weight550.76 g/mol
Exact Mass550.40
IUPAC Name(5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-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](CCCC)N1CCCCCCC
InChIInChI=1S/C30H49F3N6/c1-3-5-7-8-10-19-39-27(15-6-4-2)23-37(29(39)35)18-11-9-16-26-22-36-28(34)38(26)20-17-24-13-12-14-25(21-24)30(31,32)33/h12-14,21,26-27,35H,3-11,15-20,22-23H2,1-2H3,(H2,34,36)/b35-29-/t26-,27-/m0/s1
InChIKeyRJFLCXQIPTWBOC-NUCVFJARSA-N
XLogP6.50
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.76
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?
The IUPAC name of (5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine (CID 118735441) is (5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for (5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?
The canonical SMILES for (5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-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](CCCC)N1CCCCCCC.
What is the InChIKey of (5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?
The InChIKey is RJFLCXQIPTWBOC-NUCVFJARSA-N. The full InChI is InChI=1S/C30H49F3N6/c1-3-5-7-8-10-19-39-27(15-6-4-2)23-37(29(39)35)18-11-9-16-26-22-36-28(34)38(26)20-17-24-13-12-14-25(21-24)30(31,32)33/h12-14,21,26-27,35H,3-11,15-20,22-23H2,1-2H3,(H2,34,36)/b35-29-/t26-,27-/m0/s1.
What are the key properties of (5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?
(5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 550.76 g/mol, XLogP of 6.50, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 118735441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).