methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate

C23H29FN2O3 — CID 118109676

IUPACmethyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCC3CCN(C(C)(C)C)CC3)cn2)c(F)c1
InChIInChI=1S/C23H29FN2O3/c1-23(2,3)26-11-9-16(10-12-26)15-29-18-6-8-21(25-14-18)19-7-5-17(13-20(19)24)22(27)28-4/h5-8,13-14,16H,9-12,15H2,1-4H3
InChIKeyUSGISOQZEVTDPV-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.56
Rot. Bonds5

About methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate

methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate (PubChem CID 118109676) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate
PubChem CID118109676
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Namemethyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCC3CCN(C(C)(C)C)CC3)cn2)c(F)c1
InChIInChI=1S/C23H29FN2O3/c1-23(2,3)26-11-9-16(10-12-26)15-29-18-6-8-21(25-14-18)19-7-5-17(13-20(19)24)22(27)28-4/h5-8,13-14,16H,9-12,15H2,1-4H3
InChIKeyUSGISOQZEVTDPV-UHFFFAOYSA-N
XLogP4.56
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate (CID 118109676) is methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate is COC(=O)c1ccc(-c2ccc(OCC3CCN(C(C)(C)C)CC3)cn2)c(F)c1.
What is the InChIKey of methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate?
The InChIKey is USGISOQZEVTDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-23(2,3)26-11-9-16(10-12-26)15-29-18-6-8-21(25-14-18)19-7-5-17(13-20(19)24)22(27)28-4/h5-8,13-14,16H,9-12,15H2,1-4H3.
What are the key properties of methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate?
methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate has a molecular weight of 400.49 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate is sourced from PubChem (CID 118109676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).