1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C28H28F5NO3 — CID 70236000

IUPAC1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCC(C(O)c1cc(F)c(OCc2ccccc2)c(F)c1)N1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H28F5NO3/c1-18(34-13-11-27(36,12-14-34)21-7-9-22(10-8-21)28(31,32)33)25(35)20-15-23(29)26(24(30)16-20)37-17-19-5-3-2-4-6-19/h2-10,15-16,18,25,35-36H,11-14,17H2,1H3
InChIKeyXONWMXDYSZSAMA-UHFFFAOYSA-N
MW521.53 g/mol
LogP5.97
Rot. Bonds7

About 1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 70236000) has the molecular formula C28H28F5NO3 and a molecular weight of 521.53 g/mol. Its IUPAC name is 1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID70236000
Molecular FormulaC28H28F5NO3
Molecular Weight521.53 g/mol
Exact Mass521.20
IUPAC Name1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCC(C(O)c1cc(F)c(OCc2ccccc2)c(F)c1)N1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H28F5NO3/c1-18(34-13-11-27(36,12-14-34)21-7-9-22(10-8-21)28(31,32)33)25(35)20-15-23(29)26(24(30)16-20)37-17-19-5-3-2-4-6-19/h2-10,15-16,18,25,35-36H,11-14,17H2,1H3
InChIKeyXONWMXDYSZSAMA-UHFFFAOYSA-N
XLogP5.97
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 70236000) is 1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is CC(C(O)c1cc(F)c(OCc2ccccc2)c(F)c1)N1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is XONWMXDYSZSAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5NO3/c1-18(34-13-11-27(36,12-14-34)21-7-9-22(10-8-21)28(31,32)33)25(35)20-15-23(29)26(24(30)16-20)37-17-19-5-3-2-4-6-19/h2-10,15-16,18,25,35-36H,11-14,17H2,1H3.
What are the key properties of 1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 521.53 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-difluoro-4-phenylmethoxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 70236000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).