1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol

C29H40FN3O — CID 146228954

IUPAC1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol
SMILESC=C(c1ccc(-c2ccc(CCC3CCN(CC(C)(C)F)CC3)nc2)cc1)N1CCCC(O)C1
InChIInChI=1S/C29H40FN3O/c1-22(33-16-4-5-28(34)20-33)24-7-9-25(10-8-24)26-11-13-27(31-19-26)12-6-23-14-17-32(18-15-23)21-29(2,3)30/h7-11,13,19,23,28,34H,1,4-6,12,14-18,20-21H2,2-3H3
InChIKeyDJLCMZCDRUYQLT-UHFFFAOYSA-N
MW465.66 g/mol
LogP5.57
Rot. Bonds8

About 1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol

1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol (PubChem CID 146228954) has the molecular formula C29H40FN3O and a molecular weight of 465.66 g/mol. Its IUPAC name is 1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol
PubChem CID146228954
Molecular FormulaC29H40FN3O
Molecular Weight465.66 g/mol
Exact Mass465.32
IUPAC Name1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol
SMILESC=C(c1ccc(-c2ccc(CCC3CCN(CC(C)(C)F)CC3)nc2)cc1)N1CCCC(O)C1
InChIInChI=1S/C29H40FN3O/c1-22(33-16-4-5-28(34)20-33)24-7-9-25(10-8-24)26-11-13-27(31-19-26)12-6-23-14-17-32(18-15-23)21-29(2,3)30/h7-11,13,19,23,28,34H,1,4-6,12,14-18,20-21H2,2-3H3
InChIKeyDJLCMZCDRUYQLT-UHFFFAOYSA-N
XLogP5.57
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol?
The IUPAC name of 1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol (CID 146228954) is 1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol.
What is the SMILES notation for 1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol?
The canonical SMILES for 1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol is C=C(c1ccc(-c2ccc(CCC3CCN(CC(C)(C)F)CC3)nc2)cc1)N1CCCC(O)C1.
What is the InChIKey of 1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol?
The InChIKey is DJLCMZCDRUYQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O/c1-22(33-16-4-5-28(34)20-33)24-7-9-25(10-8-24)26-11-13-27(31-19-26)12-6-23-14-17-32(18-15-23)21-29(2,3)30/h7-11,13,19,23,28,34H,1,4-6,12,14-18,20-21H2,2-3H3.
What are the key properties of 1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol?
1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol has a molecular weight of 465.66 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[6-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol is sourced from PubChem (CID 146228954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).