2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C23H25F6NO4S — CID 88878832

IUPAC2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC[C@@H](O)c1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H25F6NO4S/c1-2-20(31)18-14-15(21(32,22(24,25)26)23(27,28)29)8-9-19(18)30-12-10-17(11-13-30)35(33,34)16-6-4-3-5-7-16/h3-9,14,17,20,31-32H,2,10-13H2,1H3/t20-/m1/s1
InChIKeyFIWDVXQDSFAGSP-HXUWFJFHSA-N
MW525.51 g/mol
LogP4.88
Rot. Bonds6

About 2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 88878832) has the molecular formula C23H25F6NO4S and a molecular weight of 525.51 g/mol. Its IUPAC name is 2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID88878832
Molecular FormulaC23H25F6NO4S
Molecular Weight525.51 g/mol
Exact Mass525.14
IUPAC Name2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC[C@@H](O)c1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H25F6NO4S/c1-2-20(31)18-14-15(21(32,22(24,25)26)23(27,28)29)8-9-19(18)30-12-10-17(11-13-30)35(33,34)16-6-4-3-5-7-16/h3-9,14,17,20,31-32H,2,10-13H2,1H3/t20-/m1/s1
InChIKeyFIWDVXQDSFAGSP-HXUWFJFHSA-N
XLogP4.88
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 88878832) is 2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC[C@@H](O)c1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CCC(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is FIWDVXQDSFAGSP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25F6NO4S/c1-2-20(31)18-14-15(21(32,22(24,25)26)23(27,28)29)8-9-19(18)30-12-10-17(11-13-30)35(33,34)16-6-4-3-5-7-16/h3-9,14,17,20,31-32H,2,10-13H2,1H3/t20-/m1/s1.
What are the key properties of 2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 525.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzenesulfonyl)piperidin-1-yl]-3-[(1R)-1-hydroxypropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 88878832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).