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

C33H53F3N6 — CID 91864674

IUPAC(5S)-5-[4-[(4S)-4-butyl-3-(4-cyclohexylbutyl)-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)N1CCCCC1CCCCC1
InChIInChI=1S/C33H53F3N6/c1-2-3-17-30-25-40(32(38)42(30)21-10-7-14-26-12-5-4-6-13-26)20-9-8-18-29-24-39-31(37)41(29)22-19-27-15-11-16-28(23-27)33(34,35)36/h11,15-16,23,26,29-30,38H,2-10,12-14,17-22,24-25H2,1H3,(H2,37,39)/b38-32-/t29-,30-/m0/s1
InChIKeyBBSQFOUMGPEZNH-GPAZIXFXSA-N
MW590.82 g/mol
LogP7.28
Rot. Bonds16

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

(5S)-5-[4-[(4S)-4-butyl-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine (PubChem CID 91864674) has the molecular formula C33H53F3N6 and a molecular weight of 590.82 g/mol. Its IUPAC name is (5S)-5-[4-[(4S)-4-butyl-3-(4-cyclohexylbutyl)-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-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine
PubChem CID91864674
Molecular FormulaC33H53F3N6
Molecular Weight590.82 g/mol
Exact Mass590.43
IUPAC Name(5S)-5-[4-[(4S)-4-butyl-3-(4-cyclohexylbutyl)-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)N1CCCCC1CCCCC1
InChIInChI=1S/C33H53F3N6/c1-2-3-17-30-25-40(32(38)42(30)21-10-7-14-26-12-5-4-6-13-26)20-9-8-18-29-24-39-31(37)41(29)22-19-27-15-11-16-28(23-27)33(34,35)36/h11,15-16,23,26,29-30,38H,2-10,12-14,17-22,24-25H2,1H3,(H2,37,39)/b38-32-/t29-,30-/m0/s1
InChIKeyBBSQFOUMGPEZNH-GPAZIXFXSA-N
XLogP7.28
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.82
LogP ≤ 57.28
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-(4-cyclohexylbutyl)-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-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine (CID 91864674) is (5S)-5-[4-[(4S)-4-butyl-3-(4-cyclohexylbutyl)-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-(4-cyclohexylbutyl)-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-(4-cyclohexylbutyl)-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)N1CCCCC1CCCCC1.
What is the InChIKey of (5S)-5-[4-[(4S)-4-butyl-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?
The InChIKey is BBSQFOUMGPEZNH-GPAZIXFXSA-N. The full InChI is InChI=1S/C33H53F3N6/c1-2-3-17-30-25-40(32(38)42(30)21-10-7-14-26-12-5-4-6-13-26)20-9-8-18-29-24-39-31(37)41(29)22-19-27-15-11-16-28(23-27)33(34,35)36/h11,15-16,23,26,29-30,38H,2-10,12-14,17-22,24-25H2,1H3,(H2,37,39)/b38-32-/t29-,30-/m0/s1.
What are the key properties of (5S)-5-[4-[(4S)-4-butyl-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine?
(5S)-5-[4-[(4S)-4-butyl-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 590.82 g/mol, XLogP of 7.28, 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-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 91864674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).