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

C18H21F9N4O5 — CID 87937415

IUPACbis(2,2,2-trifluoroacetic acid);(3S,4S)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@H]1CNC[C@@H]1N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N4O.2C2HF3O2/c15-14(16,17)10-2-1-3-19-13(10)21-6-4-20(5-7-21)11-8-18-9-12(11)22;2*3-2(4,5)1(6)7/h1-3,11-12,18,22H,4-9H2;2*(H,6,7)/t11-,12-;;/m0../s1
InChIKeyBPPKDSRBBGSAQO-AQEKLAMFSA-N
MW544.37 g/mol
LogP1.82
Rot. Bonds2

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

bis(2,2,2-trifluoroacetic acid);(3S,4S)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol (PubChem CID 87937415) has the molecular formula C18H21F9N4O5 and a molecular weight of 544.37 g/mol. Its IUPAC name is bis(2,2,2-trifluoroacetic acid);(3S,4S)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Namebis(2,2,2-trifluoroacetic acid);(3S,4S)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol
PubChem CID87937415
Molecular FormulaC18H21F9N4O5
Molecular Weight544.37 g/mol
Exact Mass544.14
IUPAC Namebis(2,2,2-trifluoroacetic acid);(3S,4S)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@H]1CNC[C@@H]1N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N4O.2C2HF3O2/c15-14(16,17)10-2-1-3-19-13(10)21-6-4-20(5-7-21)11-8-18-9-12(11)22;2*3-2(4,5)1(6)7/h1-3,11-12,18,22H,4-9H2;2*(H,6,7)/t11-,12-;;/m0../s1
InChIKeyBPPKDSRBBGSAQO-AQEKLAMFSA-N
XLogP1.82
TPSA126.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.37
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroacetic acid);(3S,4S)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol?
The IUPAC name of bis(2,2,2-trifluoroacetic acid);(3S,4S)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol (CID 87937415) is bis(2,2,2-trifluoroacetic acid);(3S,4S)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol.
What is the SMILES notation for bis(2,2,2-trifluoroacetic acid);(3S,4S)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol?
The canonical SMILES for bis(2,2,2-trifluoroacetic acid);(3S,4S)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@H]1CNC[C@@H]1N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of bis(2,2,2-trifluoroacetic acid);(3S,4S)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol?
The InChIKey is BPPKDSRBBGSAQO-AQEKLAMFSA-N. The full InChI is InChI=1S/C14H19F3N4O.2C2HF3O2/c15-14(16,17)10-2-1-3-19-13(10)21-6-4-20(5-7-21)11-8-18-9-12(11)22;2*3-2(4,5)1(6)7/h1-3,11-12,18,22H,4-9H2;2*(H,6,7)/t11-,12-;;/m0../s1.
What are the key properties of bis(2,2,2-trifluoroacetic acid);(3S,4S)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol?
bis(2,2,2-trifluoroacetic acid);(3S,4S)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol has a molecular weight of 544.37 g/mol, XLogP of 1.82, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroacetic acid);(3S,4S)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol is sourced from PubChem (CID 87937415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).