trans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

C20H22F6N4 — CID 143517593

IUPACtrans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESCn1c(C(F)(F)F)nc2c1CN(C[C@H]1CC[C@H](c3cc(F)c(F)cc3F)C(N)C1)C2
InChIInChI=1S/C20H22F6N4/c1-29-18-9-30(8-17(18)28-19(29)20(24,25)26)7-10-2-3-11(16(27)4-10)12-5-14(22)15(23)6-13(12)21/h5-6,10-11,16H,2-4,7-9,27H2,1H3/t10-,11+,16?/m0/s1
InChIKeyXHQUTTUBOYANQO-BBXPGFNESA-N
MW432.41 g/mol
LogP4.08
Rot. Bonds3

About trans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

trans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (PubChem CID 143517593) has the molecular formula C20H22F6N4 and a molecular weight of 432.41 g/mol. Its IUPAC name is trans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
PubChem CID143517593
Molecular FormulaC20H22F6N4
Molecular Weight432.41 g/mol
Exact Mass432.17
IUPAC Nametrans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESCn1c(C(F)(F)F)nc2c1CN(C[C@H]1CC[C@H](c3cc(F)c(F)cc3F)C(N)C1)C2
InChIInChI=1S/C20H22F6N4/c1-29-18-9-30(8-17(18)28-19(29)20(24,25)26)7-10-2-3-11(16(27)4-10)12-5-14(22)15(23)6-13(12)21/h5-6,10-11,16H,2-4,7-9,27H2,1H3/t10-,11+,16?/m0/s1
InChIKeyXHQUTTUBOYANQO-BBXPGFNESA-N
XLogP4.08
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze trans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The IUPAC name of trans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (CID 143517593) is trans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.
What is the SMILES notation for trans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The canonical SMILES for trans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is Cn1c(C(F)(F)F)nc2c1CN(C[C@H]1CC[C@H](c3cc(F)c(F)cc3F)C(N)C1)C2.
What is the InChIKey of trans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The InChIKey is XHQUTTUBOYANQO-BBXPGFNESA-N. The full InChI is InChI=1S/C20H22F6N4/c1-29-18-9-30(8-17(18)28-19(29)20(24,25)26)7-10-2-3-11(16(27)4-10)12-5-14(22)15(23)6-13(12)21/h5-6,10-11,16H,2-4,7-9,27H2,1H3/t10-,11+,16?/m0/s1.
What are the key properties of trans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
trans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine has a molecular weight of 432.41 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is sourced from PubChem (CID 143517593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).