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

C37H47F3N6 — CID 118735419

IUPAC(5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]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](CCCC)N1CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H47F3N6/c1-2-3-14-34-27-44(36(42)46(34)24-20-28-16-18-31(19-17-28)30-11-5-4-6-12-30)22-8-7-15-33-26-43-35(41)45(33)23-21-29-10-9-13-32(25-29)37(38,39)40/h4-6,9-13,16-19,25,33-34,42H,2-3,7-8,14-15,20-24,26-27H2,1H3,(H2,41,43)/b42-36-/t33-,34-/m0/s1
InChIKeyDSJFRFQKDFIKGB-MCFIHEMJSA-N
MW632.82 g/mol
LogP7.44
Rot. Bonds15

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

(5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine (PubChem CID 118735419) has the molecular formula C37H47F3N6 and a molecular weight of 632.82 g/mol. Its IUPAC name is (5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name(5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine
PubChem CID118735419
Molecular FormulaC37H47F3N6
Molecular Weight632.82 g/mol
Exact Mass632.38
IUPAC Name(5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]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](CCCC)N1CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H47F3N6/c1-2-3-14-34-27-44(36(42)46(34)24-20-28-16-18-31(19-17-28)30-11-5-4-6-12-30)22-8-7-15-33-26-43-35(41)45(33)23-21-29-10-9-13-32(25-29)37(38,39)40/h4-6,9-13,16-19,25,33-34,42H,2-3,7-8,14-15,20-24,26-27H2,1H3,(H2,41,43)/b42-36-/t33-,34-/m0/s1
InChIKeyDSJFRFQKDFIKGB-MCFIHEMJSA-N
XLogP7.44
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.82
LogP ≤ 57.44
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-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?
The IUPAC name of (5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine (CID 118735419) is (5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-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-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?
The canonical SMILES for (5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]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](CCCC)N1CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?
The InChIKey is DSJFRFQKDFIKGB-MCFIHEMJSA-N. The full InChI is InChI=1S/C37H47F3N6/c1-2-3-14-34-27-44(36(42)46(34)24-20-28-16-18-31(19-17-28)30-11-5-4-6-12-30)22-8-7-15-33-26-43-35(41)45(33)23-21-29-10-9-13-32(25-29)37(38,39)40/h4-6,9-13,16-19,25,33-34,42H,2-3,7-8,14-15,20-24,26-27H2,1H3,(H2,41,43)/b42-36-/t33-,34-/m0/s1.
What are the key properties of (5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?
(5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 632.82 g/mol, XLogP of 7.44, 15 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-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 118735419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).