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

C40H51F3N6 — CID 118735425

IUPAC(5S)-5-[4-[(4S)-4-(cyclohexylmethyl)-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](CC2CCCCC2)N1CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H51F3N6/c41-40(42,43)35-15-9-12-32(26-35)22-24-48-36(28-46-38(48)44)16-7-8-23-47-29-37(27-31-10-3-1-4-11-31)49(39(47)45)25-21-30-17-19-34(20-18-30)33-13-5-2-6-14-33/h2,5-6,9,12-15,17-20,26,31,36-37,45H,1,3-4,7-8,10-11,16,21-25,27-29H2,(H2,44,46)/b45-39+/t36-,37-/m0/s1
InChIKeyZVFWSLKZHNABJL-VFPBYCCNSA-N
MW672.88 g/mol
LogP8.22
Rot. Bonds14

About (5S)-5-[4-[(4S)-4-(cyclohexylmethyl)-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-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine (PubChem CID 118735425) has the molecular formula C40H51F3N6 and a molecular weight of 672.88 g/mol. Its IUPAC name is (5S)-5-[4-[(4S)-4-(cyclohexylmethyl)-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-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine
PubChem CID118735425
Molecular FormulaC40H51F3N6
Molecular Weight672.88 g/mol
Exact Mass672.41
IUPAC Name(5S)-5-[4-[(4S)-4-(cyclohexylmethyl)-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](CC2CCCCC2)N1CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H51F3N6/c41-40(42,43)35-15-9-12-32(26-35)22-24-48-36(28-46-38(48)44)16-7-8-23-47-29-37(27-31-10-3-1-4-11-31)49(39(47)45)25-21-30-17-19-34(20-18-30)33-13-5-2-6-14-33/h2,5-6,9,12-15,17-20,26,31,36-37,45H,1,3-4,7-8,10-11,16,21-25,27-29H2,(H2,44,46)/b45-39+/t36-,37-/m0/s1
InChIKeyZVFWSLKZHNABJL-VFPBYCCNSA-N
XLogP8.22
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.88
LogP ≤ 58.22
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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Related Compounds

(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
(5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine
CID 102360111
1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine
CID 123613214
(5S)-5-benzyl-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine
CID 16682572
N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]benzamide
CID 45210227
(5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-phenyl-4,5-dihydroimidazol-2-amine
CID 16682614
2-benzyl-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine
CID 56999999
(5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
CID 53301755
(6S)-6-(2-phenylethyl)-4-[2-(4-phenylphenyl)acetyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600741
N-methyl-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 42401637
N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]pyridine-4-carboxamide
CID 42594811
1-(3-cyclopentylpropyl)-5-[3-(trifluoromethyl)phenyl]indole
CID 174559191

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[(4S)-4-(cyclohexylmethyl)-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-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine (CID 118735425) is (5S)-5-[4-[(4S)-4-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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](CC2CCCCC2)N1CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (5S)-5-[4-[(4S)-4-(cyclohexylmethyl)-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 ZVFWSLKZHNABJL-VFPBYCCNSA-N. The full InChI is InChI=1S/C40H51F3N6/c41-40(42,43)35-15-9-12-32(26-35)22-24-48-36(28-46-38(48)44)16-7-8-23-47-29-37(27-31-10-3-1-4-11-31)49(39(47)45)25-21-30-17-19-34(20-18-30)33-13-5-2-6-14-33/h2,5-6,9,12-15,17-20,26,31,36-37,45H,1,3-4,7-8,10-11,16,21-25,27-29H2,(H2,44,46)/b45-39+/t36-,37-/m0/s1.
What are the key properties of (5S)-5-[4-[(4S)-4-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 672.88 g/mol, XLogP of 8.22, 14 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-(cyclohexylmethyl)-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 118735425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).