2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one

C20H21F3N4O — CID 10293758

IUPAC2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCN1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C20H21F3N4O/c21-20(22,23)16-5-6-24-18(13-16)26-10-7-25(8-11-26)9-12-27-14-15-3-1-2-4-17(15)19(27)28/h1-6,13H,7-12,14H2
InChIKeySFRAGXNOCAPOIC-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.88
Rot. Bonds4

About 2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one

2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one (PubChem CID 10293758) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one
PubChem CID10293758
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCN1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C20H21F3N4O/c21-20(22,23)16-5-6-24-18(13-16)26-10-7-25(8-11-26)9-12-27-14-15-3-1-2-4-17(15)19(27)28/h1-6,13H,7-12,14H2
InChIKeySFRAGXNOCAPOIC-UHFFFAOYSA-N
XLogP2.88
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one (CID 10293758) is 2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1CCN1CCN(c2cc(C(F)(F)F)ccn2)CC1.
What is the InChIKey of 2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one?
The InChIKey is SFRAGXNOCAPOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c21-20(22,23)16-5-6-24-18(13-16)26-10-7-25(8-11-26)9-12-27-14-15-3-1-2-4-17(15)19(27)28/h1-6,13H,7-12,14H2.
What are the key properties of 2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one?
2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one has a molecular weight of 390.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 10293758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).