(3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol

C16H21F3N2O4S — CID 97415200

IUPAC(3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(N2CC[C@H](O)C2)CC1
InChIInChI=1S/C16H21F3N2O4S/c17-16(18,19)25-14-1-3-15(4-2-14)26(23,24)21-9-5-12(6-10-21)20-8-7-13(22)11-20/h1-4,12-13,22H,5-11H2/t13-/m0/s1
InChIKeyPKRUGUDBULIHDD-ZDUSSCGKSA-N
MW394.42 g/mol
LogP1.80
Rot. Bonds4

About (3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol

(3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol (PubChem CID 97415200) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is (3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol
PubChem CID97415200
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name(3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(N2CC[C@H](O)C2)CC1
InChIInChI=1S/C16H21F3N2O4S/c17-16(18,19)25-14-1-3-15(4-2-14)26(23,24)21-9-5-12(6-10-21)20-8-7-13(22)11-20/h1-4,12-13,22H,5-11H2/t13-/m0/s1
InChIKeyPKRUGUDBULIHDD-ZDUSSCGKSA-N
XLogP1.80
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol (CID 97415200) is (3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(N2CC[C@H](O)C2)CC1.
What is the InChIKey of (3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol?
The InChIKey is PKRUGUDBULIHDD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c17-16(18,19)25-14-1-3-15(4-2-14)26(23,24)21-9-5-12(6-10-21)20-8-7-13(22)11-20/h1-4,12-13,22H,5-11H2/t13-/m0/s1.
What are the key properties of (3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol?
(3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol has a molecular weight of 394.42 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 97415200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).