N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid

C26H30F3N3O2 — CID 68603739

IUPACN-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESCC1(C)CCC(NCc2ccc(-c3cccc(-c4ncc[nH]4)c3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N3.C2HF3O2/c1-24(2)12-10-22(11-13-24)27-17-18-6-8-19(9-7-18)20-4-3-5-21(16-20)23-25-14-15-26-23;3-2(4,5)1(6)7/h3-9,14-16,22,27H,10-13,17H2,1-2H3,(H,25,26);(H,6,7)
InChIKeyDEOHKNBITXIARC-UHFFFAOYSA-N
MW473.54 g/mol
LogP6.44
Rot. Bonds5

About N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid

N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 68603739) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID68603739
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC NameN-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESCC1(C)CCC(NCc2ccc(-c3cccc(-c4ncc[nH]4)c3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N3.C2HF3O2/c1-24(2)12-10-22(11-13-24)27-17-18-6-8-19(9-7-18)20-4-3-5-21(16-20)23-25-14-15-26-23;3-2(4,5)1(6)7/h3-9,14-16,22,27H,10-13,17H2,1-2H3,(H,25,26);(H,6,7)
InChIKeyDEOHKNBITXIARC-UHFFFAOYSA-N
XLogP6.44
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid (CID 68603739) is N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid is CC1(C)CCC(NCc2ccc(-c3cccc(-c4ncc[nH]4)c3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DEOHKNBITXIARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3.C2HF3O2/c1-24(2)12-10-22(11-13-24)27-17-18-6-8-19(9-7-18)20-4-3-5-21(16-20)23-25-14-15-26-23;3-2(4,5)1(6)7/h3-9,14-16,22,27H,10-13,17H2,1-2H3,(H,25,26);(H,6,7).
What are the key properties of N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid?
N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 473.54 g/mol, XLogP of 6.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68603739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).