methyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate

C20H22F3N3O2 — CID 59830797

IUPACmethyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(c2nc(C(F)(F)F)ccc2CN)CC1
InChIInChI=1S/C20H22F3N3O2/c1-28-18(27)19(15-5-3-2-4-6-15)9-11-26(12-10-19)17-14(13-24)7-8-16(25-17)20(21,22)23/h2-8H,9-13,24H2,1H3
InChIKeyGKZRUNLQOTUHMV-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.27
Rot. Bonds4

About methyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate

methyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 59830797) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is methyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate
PubChem CID59830797
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Namemethyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(c2nc(C(F)(F)F)ccc2CN)CC1
InChIInChI=1S/C20H22F3N3O2/c1-28-18(27)19(15-5-3-2-4-6-15)9-11-26(12-10-19)17-14(13-24)7-8-16(25-17)20(21,22)23/h2-8H,9-13,24H2,1H3
InChIKeyGKZRUNLQOTUHMV-UHFFFAOYSA-N
XLogP3.27
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate (CID 59830797) is methyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(c2nc(C(F)(F)F)ccc2CN)CC1.
What is the InChIKey of methyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is GKZRUNLQOTUHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-28-18(27)19(15-5-3-2-4-6-15)9-11-26(12-10-19)17-14(13-24)7-8-16(25-17)20(21,22)23/h2-8H,9-13,24H2,1H3.
What are the key properties of methyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate?
methyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 59830797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).