[1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C23H29F3N2O4 — CID 90672122

IUPAC[1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c(C)c(C(=O)OC2CCN(CCc3ccccc3)CC2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N2O2.C2HF3O2/c1-15-16(2)22-17(3)20(15)21(24)25-19-10-13-23(14-11-19)12-9-18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-8,19,22H,9-14H2,1-3H3;(H,6,7)
InChIKeyXBRAVQYLSPLKJS-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.44
Rot. Bonds5

About [1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

[1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 90672122) has the molecular formula C23H29F3N2O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is [1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID90672122
Molecular FormulaC23H29F3N2O4
Molecular Weight454.49 g/mol
Exact Mass454.21
IUPAC Name[1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c(C)c(C(=O)OC2CCN(CCc3ccccc3)CC2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N2O2.C2HF3O2/c1-15-16(2)22-17(3)20(15)21(24)25-19-10-13-23(14-11-19)12-9-18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-8,19,22H,9-14H2,1-3H3;(H,6,7)
InChIKeyXBRAVQYLSPLKJS-UHFFFAOYSA-N
XLogP4.44
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 90672122) is [1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is Cc1[nH]c(C)c(C(=O)OC2CCN(CCc3ccccc3)CC2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of [1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is XBRAVQYLSPLKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2.C2HF3O2/c1-15-16(2)22-17(3)20(15)21(24)25-19-10-13-23(14-11-19)12-9-18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-8,19,22H,9-14H2,1-3H3;(H,6,7).
What are the key properties of [1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
[1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 454.49 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90672122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).