2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol

C21H33F2NO2 — CID 11717649

IUPAC2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol
SMILESCC(C)(C)CCCC1(O)CCNC(C(O)CCc2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H33F2NO2/c1-20(2,3)7-4-8-21(26)9-10-24-18(14-21)19(25)6-5-15-11-16(22)13-17(23)12-15/h11-13,18-19,24-26H,4-10,14H2,1-3H3
InChIKeySRVUGIBQLPVEAS-UHFFFAOYSA-N
MW369.50 g/mol
LogP3.96
Rot. Bonds7

About 2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol

2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol (PubChem CID 11717649) has the molecular formula C21H33F2NO2 and a molecular weight of 369.50 g/mol. Its IUPAC name is 2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol.

Molecular Properties

Compound Name2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol
PubChem CID11717649
Molecular FormulaC21H33F2NO2
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Name2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol
SMILESCC(C)(C)CCCC1(O)CCNC(C(O)CCc2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H33F2NO2/c1-20(2,3)7-4-8-21(26)9-10-24-18(14-21)19(25)6-5-15-11-16(22)13-17(23)12-15/h11-13,18-19,24-26H,4-10,14H2,1-3H3
InChIKeySRVUGIBQLPVEAS-UHFFFAOYSA-N
XLogP3.96
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol?
The IUPAC name of 2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol (CID 11717649) is 2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol.
What is the SMILES notation for 2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol?
The canonical SMILES for 2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol is CC(C)(C)CCCC1(O)CCNC(C(O)CCc2cc(F)cc(F)c2)C1.
What is the InChIKey of 2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol?
The InChIKey is SRVUGIBQLPVEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2NO2/c1-20(2,3)7-4-8-21(26)9-10-24-18(14-21)19(25)6-5-15-11-16(22)13-17(23)12-15/h11-13,18-19,24-26H,4-10,14H2,1-3H3.
What are the key properties of 2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol?
2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol has a molecular weight of 369.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol is sourced from PubChem (CID 11717649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).