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

C21H22F5NO3 — CID 67670710

IUPAC1-[(2R)-1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H](C(O)c1cc(F)c(O)c(F)c1)N1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H22F5NO3/c1-12(18(28)13-10-16(22)19(29)17(23)11-13)27-8-6-20(30,7-9-27)14-2-4-15(5-3-14)21(24,25)26/h2-5,10-12,18,28-30H,6-9H2,1H3/t12-,18?/m1/s1
InChIKeyOVJBHNAHZHELLB-GKOGFXNCSA-N
MW431.40 g/mol
LogP4.09
Rot. Bonds4

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

1-[(2R)-1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 67670710) has the molecular formula C21H22F5NO3 and a molecular weight of 431.40 g/mol. Its IUPAC name is 1-[(2R)-1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2R)-1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID67670710
Molecular FormulaC21H22F5NO3
Molecular Weight431.40 g/mol
Exact Mass431.15
IUPAC Name1-[(2R)-1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H](C(O)c1cc(F)c(O)c(F)c1)N1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H22F5NO3/c1-12(18(28)13-10-16(22)19(29)17(23)11-13)27-8-6-20(30,7-9-27)14-2-4-15(5-3-14)21(24,25)26/h2-5,10-12,18,28-30H,6-9H2,1H3/t12-,18?/m1/s1
InChIKeyOVJBHNAHZHELLB-GKOGFXNCSA-N
XLogP4.09
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[(2R)-1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 67670710) is 1-[(2R)-1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[(2R)-1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[(2R)-1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is C[C@H](C(O)c1cc(F)c(O)c(F)c1)N1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[(2R)-1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is OVJBHNAHZHELLB-GKOGFXNCSA-N. The full InChI is InChI=1S/C21H22F5NO3/c1-12(18(28)13-10-16(22)19(29)17(23)11-13)27-8-6-20(30,7-9-27)14-2-4-15(5-3-14)21(24,25)26/h2-5,10-12,18,28-30H,6-9H2,1H3/t12-,18?/m1/s1.
What are the key properties of 1-[(2R)-1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[(2R)-1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 431.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 67670710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).