1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine

C26H33F3N4O2S — CID 142173022

IUPAC1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine
SMILESCC1(C)NC(c2ccc(C(F)(F)F)cc2)=NC1CN1CCC(NCc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C26H33F3N4O2S/c1-25(2)23(31-24(32-25)19-6-8-20(9-7-19)26(27,28)29)17-33-14-12-21(13-15-33)30-16-18-4-10-22(11-5-18)36(3,34)35/h4-11,21,23,30H,12-17H2,1-3H3,(H,31,32)
InChIKeyMOHXEDCHQWPTLM-UHFFFAOYSA-N
MW522.64 g/mol
LogP3.86
Rot. Bonds7

About 1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine

1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine (PubChem CID 142173022) has the molecular formula C26H33F3N4O2S and a molecular weight of 522.64 g/mol. Its IUPAC name is 1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine
PubChem CID142173022
Molecular FormulaC26H33F3N4O2S
Molecular Weight522.64 g/mol
Exact Mass522.23
IUPAC Name1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine
SMILESCC1(C)NC(c2ccc(C(F)(F)F)cc2)=NC1CN1CCC(NCc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C26H33F3N4O2S/c1-25(2)23(31-24(32-25)19-6-8-20(9-7-19)26(27,28)29)17-33-14-12-21(13-15-33)30-16-18-4-10-22(11-5-18)36(3,34)35/h4-11,21,23,30H,12-17H2,1-3H3,(H,31,32)
InChIKeyMOHXEDCHQWPTLM-UHFFFAOYSA-N
XLogP3.86
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine (CID 142173022) is 1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine is CC1(C)NC(c2ccc(C(F)(F)F)cc2)=NC1CN1CCC(NCc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine?
The InChIKey is MOHXEDCHQWPTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O2S/c1-25(2)23(31-24(32-25)19-6-8-20(9-7-19)26(27,28)29)17-33-14-12-21(13-15-33)30-16-18-4-10-22(11-5-18)36(3,34)35/h4-11,21,23,30H,12-17H2,1-3H3,(H,31,32).
What are the key properties of 1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine?
1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine has a molecular weight of 522.64 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 142173022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).