(3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol

C17H25F3N4O — CID 56706551

IUPAC(3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
SMILESO[C@H]1CN(CCCC(F)(F)F)C[C@@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H25F3N4O/c18-17(19,20)5-3-7-22-12-14(15(25)13-22)23-8-10-24(11-9-23)16-4-1-2-6-21-16/h1-2,4,6,14-15,25H,3,5,7-13H2/t14-,15-/m0/s1
InChIKeyPXWJLTRVWRQGKL-GJZGRUSLSA-N
MW358.41 g/mol
LogP1.59
Rot. Bonds5

About (3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol

(3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol (PubChem CID 56706551) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is (3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
PubChem CID56706551
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name(3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
SMILESO[C@H]1CN(CCCC(F)(F)F)C[C@@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H25F3N4O/c18-17(19,20)5-3-7-22-12-14(15(25)13-22)23-8-10-24(11-9-23)16-4-1-2-6-21-16/h1-2,4,6,14-15,25H,3,5,7-13H2/t14-,15-/m0/s1
InChIKeyPXWJLTRVWRQGKL-GJZGRUSLSA-N
XLogP1.59
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol (CID 56706551) is (3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol is O[C@H]1CN(CCCC(F)(F)F)C[C@@H]1N1CCN(c2ccccn2)CC1.
What is the InChIKey of (3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol?
The InChIKey is PXWJLTRVWRQGKL-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25F3N4O/c18-17(19,20)5-3-7-22-12-14(15(25)13-22)23-8-10-24(11-9-23)16-4-1-2-6-21-16/h1-2,4,6,14-15,25H,3,5,7-13H2/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol?
(3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol has a molecular weight of 358.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol is sourced from PubChem (CID 56706551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).