methyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate

C26H28FN3O2 — CID 67422283

IUPACmethyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1CN1[C@@H](c2ncccc2C)CCC[C@H]1c1ncccc1C
InChIInChI=1S/C26H28FN3O2/c1-17-7-5-13-28-24(17)22-9-4-10-23(25-18(2)8-6-14-29-25)30(22)16-19-11-12-20(27)15-21(19)26(31)32-3/h5-8,11-15,22-23H,4,9-10,16H2,1-3H3/t22-,23+
InChIKeyZCZPNRIRMUJOKF-ZRZAMGCNSA-N
MW433.53 g/mol
LogP5.49
Rot. Bonds5

About methyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate

methyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate (PubChem CID 67422283) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is methyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate
PubChem CID67422283
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Namemethyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1CN1[C@@H](c2ncccc2C)CCC[C@H]1c1ncccc1C
InChIInChI=1S/C26H28FN3O2/c1-17-7-5-13-28-24(17)22-9-4-10-23(25-18(2)8-6-14-29-25)30(22)16-19-11-12-20(27)15-21(19)26(31)32-3/h5-8,11-15,22-23H,4,9-10,16H2,1-3H3/t22-,23+
InChIKeyZCZPNRIRMUJOKF-ZRZAMGCNSA-N
XLogP5.49
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate?
The IUPAC name of methyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate (CID 67422283) is methyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1CN1[C@@H](c2ncccc2C)CCC[C@H]1c1ncccc1C.
What is the InChIKey of methyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate?
The InChIKey is ZCZPNRIRMUJOKF-ZRZAMGCNSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-17-7-5-13-28-24(17)22-9-4-10-23(25-18(2)8-6-14-29-25)30(22)16-19-11-12-20(27)15-21(19)26(31)32-3/h5-8,11-15,22-23H,4,9-10,16H2,1-3H3/t22-,23+.
What are the key properties of methyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate?
methyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate has a molecular weight of 433.53 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-fluorobenzoate is sourced from PubChem (CID 67422283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).