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

C16H21F6N5O5 — CID 87937395

IUPAC(3S,4S)-4-(4-pyrimidin-2-ylpiperazin-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]1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H19N5O.2C2HF3O2/c18-11-9-13-8-10(11)16-4-6-17(7-5-16)12-14-2-1-3-15-12;2*3-2(4,5)1(6)7/h1-3,10-11,13,18H,4-9H2;2*(H,6,7)/t10-,11-;;/m0../s1
InChIKeyVHTFLONTMBEQDJ-ULEGLUPFSA-N
MW477.36 g/mol
LogP0.20
Rot. Bonds2

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

(3S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87937395) has the molecular formula C16H21F6N5O5 and a molecular weight of 477.36 g/mol. Its IUPAC name is (3S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID87937395
Molecular FormulaC16H21F6N5O5
Molecular Weight477.36 g/mol
Exact Mass477.14
IUPAC Name(3S,4S)-4-(4-pyrimidin-2-ylpiperazin-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]1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H19N5O.2C2HF3O2/c18-11-9-13-8-10(11)16-4-6-17(7-5-16)12-14-2-1-3-15-12;2*3-2(4,5)1(6)7/h1-3,10-11,13,18H,4-9H2;2*(H,6,7)/t10-,11-;;/m0../s1
InChIKeyVHTFLONTMBEQDJ-ULEGLUPFSA-N
XLogP0.20
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobutane-1-carboxylic acid
CID 80997460
2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879902
pyrrolidine-3,4-diol;2,2,2-trifluoroacetic acid
CID 175175789
(3S,4S)-4-[4-(4-phenylphenyl)piperazin-1-yl]pyrrolidin-3-ol
CID 87937359
1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 138689930
2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 154885612
(7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171692852
(3S,4R)-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 95118007
(2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde
CID 87785998
3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid
CID 80997447
2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 87937395) is (3S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S,4S)-4-(4-pyrimidin-2-ylpiperazin-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]1N1CCN(c2ncccn2)CC1.
What is the InChIKey of (3S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VHTFLONTMBEQDJ-ULEGLUPFSA-N. The full InChI is InChI=1S/C12H19N5O.2C2HF3O2/c18-11-9-13-8-10(11)16-4-6-17(7-5-16)12-14-2-1-3-15-12;2*3-2(4,5)1(6)7/h1-3,10-11,13,18H,4-9H2;2*(H,6,7)/t10-,11-;;/m0../s1.
What are the key properties of (3S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
(3S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 477.36 g/mol, XLogP of 0.20, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87937395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).