(3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

C20H26F6N2O5 — CID 87937447

IUPAC(3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@H]1CNC[C@@H]1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H24N2O.2C2HF3O2/c19-16-12-17-11-15(16)18-8-6-14(7-9-18)10-13-4-2-1-3-5-13;2*3-2(4,5)1(6)7/h1-5,14-17,19H,6-12H2;2*(H,6,7)/t15-,16-;;/m0../s1
InChIKeyPJZMYHHNGAFULS-SXBSVMRRSA-N
MW488.43 g/mol
LogP2.54
Rot. Bonds3

About (3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

(3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87937447) has the molecular formula C20H26F6N2O5 and a molecular weight of 488.43 g/mol. Its IUPAC name is (3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID87937447
Molecular FormulaC20H26F6N2O5
Molecular Weight488.43 g/mol
Exact Mass488.17
IUPAC Name(3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@H]1CNC[C@@H]1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H24N2O.2C2HF3O2/c19-16-12-17-11-15(16)18-8-6-14(7-9-18)10-13-4-2-1-3-5-13;2*3-2(4,5)1(6)7/h1-5,14-17,19H,6-12H2;2*(H,6,7)/t15-,16-;;/m0../s1
InChIKeyPJZMYHHNGAFULS-SXBSVMRRSA-N
XLogP2.54
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 87937447) is (3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@H]1CNC[C@@H]1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PJZMYHHNGAFULS-SXBSVMRRSA-N. The full InChI is InChI=1S/C16H24N2O.2C2HF3O2/c19-16-12-17-11-15(16)18-8-6-14(7-9-18)10-13-4-2-1-3-5-13;2*3-2(4,5)1(6)7/h1-5,14-17,19H,6-12H2;2*(H,6,7)/t15-,16-;;/m0../s1.
What are the key properties of (3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
(3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 488.43 g/mol, XLogP of 2.54, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-benzylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87937447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).