N-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine

C26H31F3N4 — CID 142172999

IUPACN-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine
SMILESCc1cccc(CN(C)C2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c3C)CC2)c1
InChIInChI=1S/C26H31F3N4/c1-18-5-4-6-20(15-18)16-32(3)23-11-13-33(14-12-23)17-24-19(2)30-25(31-24)21-7-9-22(10-8-21)26(27,28)29/h4-10,15,23H,11-14,16-17H2,1-3H3,(H,30,31)
InChIKeyITEXMQHJLUSXRI-UHFFFAOYSA-N
MW456.56 g/mol
LogP5.81
Rot. Bonds6

About N-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine

N-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine (PubChem CID 142172999) has the molecular formula C26H31F3N4 and a molecular weight of 456.56 g/mol. Its IUPAC name is N-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine
PubChem CID142172999
Molecular FormulaC26H31F3N4
Molecular Weight456.56 g/mol
Exact Mass456.25
IUPAC NameN-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine
SMILESCc1cccc(CN(C)C2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c3C)CC2)c1
InChIInChI=1S/C26H31F3N4/c1-18-5-4-6-20(15-18)16-32(3)23-11-13-33(14-12-23)17-24-19(2)30-25(31-24)21-7-9-22(10-8-21)26(27,28)29/h4-10,15,23H,11-14,16-17H2,1-3H3,(H,30,31)
InChIKeyITEXMQHJLUSXRI-UHFFFAOYSA-N
XLogP5.81
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine?
The IUPAC name of N-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine (CID 142172999) is N-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine.
What is the SMILES notation for N-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine?
The canonical SMILES for N-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine is Cc1cccc(CN(C)C2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c3C)CC2)c1.
What is the InChIKey of N-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine?
The InChIKey is ITEXMQHJLUSXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4/c1-18-5-4-6-20(15-18)16-32(3)23-11-13-33(14-12-23)17-24-19(2)30-25(31-24)21-7-9-22(10-8-21)26(27,28)29/h4-10,15,23H,11-14,16-17H2,1-3H3,(H,30,31).
What are the key properties of N-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine?
N-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine has a molecular weight of 456.56 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 142172999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).