methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate

C28H38F2N2O2 — CID 129108681

IUPACmethyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate
SMILESCCN(c1cc(C(F)(F)CC)cc(C(=O)OC)c1C)C1C[C@@H](C)N(Cc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C28H38F2N2O2/c1-7-28(29,30)23-16-25(27(33)34-6)21(5)26(17-23)31(8-2)24-14-19(3)32(20(4)15-24)18-22-12-10-9-11-13-22/h9-13,16-17,19-20,24H,7-8,14-15,18H2,1-6H3/t19-,20+,24?
InChIKeyGRIKFQCNYSGVBA-VXMMSVGHSA-N
MW472.62 g/mol
LogP6.55
Rot. Bonds8

About methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate

methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate (PubChem CID 129108681) has the molecular formula C28H38F2N2O2 and a molecular weight of 472.62 g/mol. Its IUPAC name is methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate
PubChem CID129108681
Molecular FormulaC28H38F2N2O2
Molecular Weight472.62 g/mol
Exact Mass472.29
IUPAC Namemethyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate
SMILESCCN(c1cc(C(F)(F)CC)cc(C(=O)OC)c1C)C1C[C@@H](C)N(Cc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C28H38F2N2O2/c1-7-28(29,30)23-16-25(27(33)34-6)21(5)26(17-23)31(8-2)24-14-19(3)32(20(4)15-24)18-22-12-10-9-11-13-22/h9-13,16-17,19-20,24H,7-8,14-15,18H2,1-6H3/t19-,20+,24?
InChIKeyGRIKFQCNYSGVBA-VXMMSVGHSA-N
XLogP6.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate?
The IUPAC name of methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate (CID 129108681) is methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate?
The canonical SMILES for methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate is CCN(c1cc(C(F)(F)CC)cc(C(=O)OC)c1C)C1C[C@@H](C)N(Cc2ccccc2)[C@@H](C)C1.
What is the InChIKey of methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate?
The InChIKey is GRIKFQCNYSGVBA-VXMMSVGHSA-N. The full InChI is InChI=1S/C28H38F2N2O2/c1-7-28(29,30)23-16-25(27(33)34-6)21(5)26(17-23)31(8-2)24-14-19(3)32(20(4)15-24)18-22-12-10-9-11-13-22/h9-13,16-17,19-20,24H,7-8,14-15,18H2,1-6H3/t19-,20+,24?.
What are the key properties of methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate?
methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate has a molecular weight of 472.62 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate is sourced from PubChem (CID 129108681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).