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

C31H44FN3O — CID 146228805

IUPAC1-[1-[4-[6-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol
SMILESC=C(c1ccc(-c2ccc(CCC3CCN(CC(F)(CC)CC)CC3)nc2)cc1)N1CCCC(O)C1
InChIInChI=1S/C31H44FN3O/c1-4-31(32,5-2)23-34-19-16-25(17-20-34)8-14-29-15-13-28(21-33-29)27-11-9-26(10-12-27)24(3)35-18-6-7-30(36)22-35/h9-13,15,21,25,30,36H,3-8,14,16-20,22-23H2,1-2H3
InChIKeyMPWHOUYHGKXHRT-UHFFFAOYSA-N
MW493.71 g/mol
LogP6.35
Rot. Bonds10

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

1-[1-[4-[6-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol (PubChem CID 146228805) has the molecular formula C31H44FN3O and a molecular weight of 493.71 g/mol. Its IUPAC name is 1-[1-[4-[6-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[1-[4-[6-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol
PubChem CID146228805
Molecular FormulaC31H44FN3O
Molecular Weight493.71 g/mol
Exact Mass493.35
IUPAC Name1-[1-[4-[6-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol
SMILESC=C(c1ccc(-c2ccc(CCC3CCN(CC(F)(CC)CC)CC3)nc2)cc1)N1CCCC(O)C1
InChIInChI=1S/C31H44FN3O/c1-4-31(32,5-2)23-34-19-16-25(17-20-34)8-14-29-15-13-28(21-33-29)27-11-9-26(10-12-27)24(3)35-18-6-7-30(36)22-35/h9-13,15,21,25,30,36H,3-8,14,16-20,22-23H2,1-2H3
InChIKeyMPWHOUYHGKXHRT-UHFFFAOYSA-N
XLogP6.35
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.71
LogP ≤ 56.35
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-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol?
The IUPAC name of 1-[1-[4-[6-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol (CID 146228805) is 1-[1-[4-[6-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol.
What is the SMILES notation for 1-[1-[4-[6-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol?
The canonical SMILES for 1-[1-[4-[6-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol is C=C(c1ccc(-c2ccc(CCC3CCN(CC(F)(CC)CC)CC3)nc2)cc1)N1CCCC(O)C1.
What is the InChIKey of 1-[1-[4-[6-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol?
The InChIKey is MPWHOUYHGKXHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN3O/c1-4-31(32,5-2)23-34-19-16-25(17-20-34)8-14-29-15-13-28(21-33-29)27-11-9-26(10-12-27)24(3)35-18-6-7-30(36)22-35/h9-13,15,21,25,30,36H,3-8,14,16-20,22-23H2,1-2H3.
What are the key properties of 1-[1-[4-[6-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol?
1-[1-[4-[6-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol has a molecular weight of 493.71 g/mol, XLogP of 6.35, 10 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-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol is sourced from PubChem (CID 146228805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).