2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C17H22F3N3O — CID 175875243

IUPAC2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)[C@H]1CN(CN2Cc3c(cccc3C(F)(F)F)C2=O)CCN1
InChIInChI=1S/C17H22F3N3O/c1-11(2)15-9-22(7-6-21-15)10-23-8-13-12(16(23)24)4-3-5-14(13)17(18,19)20/h3-5,11,15,21H,6-10H2,1-2H3/t15-/m1/s1
InChIKeyICGVVAAWCKDQFR-OAHLLOKOSA-N
MW341.38 g/mol
LogP2.55
Rot. Bonds3

About 2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 175875243) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID175875243
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC Name2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)[C@H]1CN(CN2Cc3c(cccc3C(F)(F)F)C2=O)CCN1
InChIInChI=1S/C17H22F3N3O/c1-11(2)15-9-22(7-6-21-15)10-23-8-13-12(16(23)24)4-3-5-14(13)17(18,19)20/h3-5,11,15,21H,6-10H2,1-2H3/t15-/m1/s1
InChIKeyICGVVAAWCKDQFR-OAHLLOKOSA-N
XLogP2.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 175875243) is 2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)[C@H]1CN(CN2Cc3c(cccc3C(F)(F)F)C2=O)CCN1.
What is the InChIKey of 2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ICGVVAAWCKDQFR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22F3N3O/c1-11(2)15-9-22(7-6-21-15)10-23-8-13-12(16(23)24)4-3-5-14(13)17(18,19)20/h3-5,11,15,21H,6-10H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 341.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 175875243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).