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

C19H24F6N2O5 — CID 87937365

IUPAC(3S,4S)-4-(4-phenylpiperidin-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(c2ccccc2)CC1
InChIInChI=1S/C15H22N2O.2C2HF3O2/c18-15-11-16-10-14(15)17-8-6-13(7-9-17)12-4-2-1-3-5-12;2*3-2(4,5)1(6)7/h1-5,13-16,18H,6-11H2;2*(H,6,7)/t14-,15-;;/m0../s1
InChIKeyOJVQVSFGNQYEDS-WVFPUEBHSA-N
MW474.40 g/mol
LogP2.47
Rot. Bonds2

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

(3S,4S)-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87937365) has the molecular formula C19H24F6N2O5 and a molecular weight of 474.40 g/mol. Its IUPAC name is (3S,4S)-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S,4S)-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID87937365
Molecular FormulaC19H24F6N2O5
Molecular Weight474.40 g/mol
Exact Mass474.16
IUPAC Name(3S,4S)-4-(4-phenylpiperidin-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(c2ccccc2)CC1
InChIInChI=1S/C15H22N2O.2C2HF3O2/c18-15-11-16-10-14(15)17-8-6-13(7-9-17)12-4-2-1-3-5-12;2*3-2(4,5)1(6)7/h1-5,13-16,18H,6-11H2;2*(H,6,7)/t14-,15-;;/m0../s1
InChIKeyOJVQVSFGNQYEDS-WVFPUEBHSA-N
XLogP2.47
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 52.47
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-phenylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S,4S)-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 87937365) is (3S,4S)-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S,4S)-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S,4S)-4-(4-phenylpiperidin-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(c2ccccc2)CC1.
What is the InChIKey of (3S,4S)-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OJVQVSFGNQYEDS-WVFPUEBHSA-N. The full InChI is InChI=1S/C15H22N2O.2C2HF3O2/c18-15-11-16-10-14(15)17-8-6-13(7-9-17)12-4-2-1-3-5-12;2*3-2(4,5)1(6)7/h1-5,13-16,18H,6-11H2;2*(H,6,7)/t14-,15-;;/m0../s1.
What are the key properties of (3S,4S)-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
(3S,4S)-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 474.40 g/mol, XLogP of 2.47, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87937365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).