N-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O5 — CID 154889857

IUPACN-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC1(C(=O)NC(Cn2ccnc2)c2ccccc2)CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.2C2HF3O2/c1-18(7-9-19-10-8-18)17(23)21-16(13-22-12-11-20-14-22)15-5-3-2-4-6-15;2*3-2(4,5)1(6)7/h2-6,11-12,14,16,19H,7-10,13H2,1H3,(H,21,23);2*(H,6,7)
InChIKeyDERDFNAAWQBNFA-UHFFFAOYSA-N
MW540.46 g/mol
LogP3.40
Rot. Bonds5

About N-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889857) has the molecular formula C22H26F6N4O5 and a molecular weight of 540.46 g/mol. Its IUPAC name is N-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889857
Molecular FormulaC22H26F6N4O5
Molecular Weight540.46 g/mol
Exact Mass540.18
IUPAC NameN-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC1(C(=O)NC(Cn2ccnc2)c2ccccc2)CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.2C2HF3O2/c1-18(7-9-19-10-8-18)17(23)21-16(13-22-12-11-20-14-22)15-5-3-2-4-6-15;2*3-2(4,5)1(6)7/h2-6,11-12,14,16,19H,7-10,13H2,1H3,(H,21,23);2*(H,6,7)
InChIKeyDERDFNAAWQBNFA-UHFFFAOYSA-N
XLogP3.40
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 154889857) is N-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC1(C(=O)NC(Cn2ccnc2)c2ccccc2)CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DERDFNAAWQBNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.2C2HF3O2/c1-18(7-9-19-10-8-18)17(23)21-16(13-22-12-11-20-14-22)15-5-3-2-4-6-15;2*3-2(4,5)1(6)7/h2-6,11-12,14,16,19H,7-10,13H2,1H3,(H,21,23);2*(H,6,7).
What are the key properties of N-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-yl-1-phenylethyl)-4-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).