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

C30H39F3N2O — CID 146229151

IUPAC1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol
SMILESC=C(c1ccc(-c2ccc(CCC3CCN(CC(C)(C)F)CC3)c(F)c2)c(F)c1)N1CCCC(O)C1
InChIInChI=1S/C30H39F3N2O/c1-21(35-14-4-5-26(36)19-35)24-10-11-27(29(32)17-24)25-9-8-23(28(31)18-25)7-6-22-12-15-34(16-13-22)20-30(2,3)33/h8-11,17-18,22,26,36H,1,4-7,12-16,19-20H2,2-3H3
InChIKeyFVDSSHRHHNBFJH-UHFFFAOYSA-N
MW500.65 g/mol
LogP6.45
Rot. Bonds8

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

1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol (PubChem CID 146229151) has the molecular formula C30H39F3N2O and a molecular weight of 500.65 g/mol. Its IUPAC name is 1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol
PubChem CID146229151
Molecular FormulaC30H39F3N2O
Molecular Weight500.65 g/mol
Exact Mass500.30
IUPAC Name1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol
SMILESC=C(c1ccc(-c2ccc(CCC3CCN(CC(C)(C)F)CC3)c(F)c2)c(F)c1)N1CCCC(O)C1
InChIInChI=1S/C30H39F3N2O/c1-21(35-14-4-5-26(36)19-35)24-10-11-27(29(32)17-24)25-9-8-23(28(31)18-25)7-6-22-12-15-34(16-13-22)20-30(2,3)33/h8-11,17-18,22,26,36H,1,4-7,12-16,19-20H2,2-3H3
InChIKeyFVDSSHRHHNBFJH-UHFFFAOYSA-N
XLogP6.45
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol?
The IUPAC name of 1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol (CID 146229151) is 1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol.
What is the SMILES notation for 1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol?
The canonical SMILES for 1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol is C=C(c1ccc(-c2ccc(CCC3CCN(CC(C)(C)F)CC3)c(F)c2)c(F)c1)N1CCCC(O)C1.
What is the InChIKey of 1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol?
The InChIKey is FVDSSHRHHNBFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N2O/c1-21(35-14-4-5-26(36)19-35)24-10-11-27(29(32)17-24)25-9-8-23(28(31)18-25)7-6-22-12-15-34(16-13-22)20-30(2,3)33/h8-11,17-18,22,26,36H,1,4-7,12-16,19-20H2,2-3H3.
What are the key properties of 1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol?
1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol has a molecular weight of 500.65 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol is sourced from PubChem (CID 146229151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).