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

C29H47F3N6 — CID 118341957

IUPAC(5S)-5-[4-[(4S)-4-butyl-3-hexyl-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)N1CCCCCC
InChIInChI=1S/C29H47F3N6/c1-3-5-7-9-18-38-26(14-6-4-2)22-36(28(38)34)17-10-8-15-25-21-35-27(33)37(25)19-16-23-12-11-13-24(20-23)29(30,31)32/h11-13,20,25-26,34H,3-10,14-19,21-22H2,1-2H3,(H2,33,35)/b34-28-/t25-,26-/m0/s1
InChIKeyBEISSJPIMZSCCU-JTPXYNIFSA-N
MW536.73 g/mol
LogP6.11
Rot. Bonds16

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

(5S)-5-[4-[(4S)-4-butyl-3-hexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine (PubChem CID 118341957) has the molecular formula C29H47F3N6 and a molecular weight of 536.73 g/mol. Its IUPAC name is (5S)-5-[4-[(4S)-4-butyl-3-hexyl-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-hexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine
PubChem CID118341957
Molecular FormulaC29H47F3N6
Molecular Weight536.73 g/mol
Exact Mass536.38
IUPAC Name(5S)-5-[4-[(4S)-4-butyl-3-hexyl-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)N1CCCCCC
InChIInChI=1S/C29H47F3N6/c1-3-5-7-9-18-38-26(14-6-4-2)22-36(28(38)34)17-10-8-15-25-21-35-27(33)37(25)19-16-23-12-11-13-24(20-23)29(30,31)32/h11-13,20,25-26,34H,3-10,14-19,21-22H2,1-2H3,(H2,33,35)/b34-28-/t25-,26-/m0/s1
InChIKeyBEISSJPIMZSCCU-JTPXYNIFSA-N
XLogP6.11
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.73
LogP ≤ 56.11
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'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[(4S)-4-butyl-3-hexyl-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-hexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine (CID 118341957) is (5S)-5-[4-[(4S)-4-butyl-3-hexyl-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-hexyl-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-hexyl-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)N1CCCCCC.
What is the InChIKey of (5S)-5-[4-[(4S)-4-butyl-3-hexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?
The InChIKey is BEISSJPIMZSCCU-JTPXYNIFSA-N. The full InChI is InChI=1S/C29H47F3N6/c1-3-5-7-9-18-38-26(14-6-4-2)22-36(28(38)34)17-10-8-15-25-21-35-27(33)37(25)19-16-23-12-11-13-24(20-23)29(30,31)32/h11-13,20,25-26,34H,3-10,14-19,21-22H2,1-2H3,(H2,33,35)/b34-28-/t25-,26-/m0/s1.
What are the key properties of (5S)-5-[4-[(4S)-4-butyl-3-hexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?
(5S)-5-[4-[(4S)-4-butyl-3-hexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 536.73 g/mol, XLogP of 6.11, 16 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-hexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 118341957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).