(3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

C18H24F6N4O5 — CID 87937454

IUPAC(3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(N2CCN([C@H]3CNC[C@@H]3O)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.2C2HF3O2/c1-11-3-2-4-14(16-11)18-7-5-17(6-8-18)12-9-15-10-13(12)19;2*3-2(4,5)1(6)7/h2-4,12-13,15,19H,5-10H2,1H3;2*(H,6,7)/t12-,13-;;/m0../s1
InChIKeyALJGPXKUBRKDAN-NJHZPMQHSA-N
MW490.40 g/mol
LogP1.11
Rot. Bonds2

About (3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

(3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87937454) has the molecular formula C18H24F6N4O5 and a molecular weight of 490.40 g/mol. Its IUPAC name is (3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID87937454
Molecular FormulaC18H24F6N4O5
Molecular Weight490.40 g/mol
Exact Mass490.17
IUPAC Name(3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(N2CCN([C@H]3CNC[C@@H]3O)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.2C2HF3O2/c1-11-3-2-4-14(16-11)18-7-5-17(6-8-18)12-9-15-10-13(12)19;2*3-2(4,5)1(6)7/h2-4,12-13,15,19H,5-10H2,1H3;2*(H,6,7)/t12-,13-;;/m0../s1
InChIKeyALJGPXKUBRKDAN-NJHZPMQHSA-N
XLogP1.11
TPSA126.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 87937454) is (3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(N2CCN([C@H]3CNC[C@@H]3O)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ALJGPXKUBRKDAN-NJHZPMQHSA-N. The full InChI is InChI=1S/C14H22N4O.2C2HF3O2/c1-11-3-2-4-14(16-11)18-7-5-17(6-8-18)12-9-15-10-13(12)19;2*3-2(4,5)1(6)7/h2-4,12-13,15,19H,5-10H2,1H3;2*(H,6,7)/t12-,13-;;/m0../s1.
What are the key properties of (3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
(3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 490.40 g/mol, XLogP of 1.11, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87937454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).