2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole

C24H29F3N2O5S2 — CID 167524977

IUPAC2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole
SMILESCS(=O)(=O)c1cc(C(N2Cc3ccccc3C2)C(F)(F)F)ccc1OCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H29F3N2O5S2/c1-35(30,31)22-13-18(23(24(25,26)27)28-14-19-5-3-4-6-20(19)15-28)7-8-21(22)34-16-17-9-11-29(12-10-17)36(2,32)33/h3-8,13,17,23H,9-12,14-16H2,1-2H3
InChIKeyPPSXNVWSIVAIRX-UHFFFAOYSA-N
MW546.63 g/mol
LogP3.76
Rot. Bonds7

About 2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole

2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole (PubChem CID 167524977) has the molecular formula C24H29F3N2O5S2 and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole
PubChem CID167524977
Molecular FormulaC24H29F3N2O5S2
Molecular Weight546.63 g/mol
Exact Mass546.15
IUPAC Name2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole
SMILESCS(=O)(=O)c1cc(C(N2Cc3ccccc3C2)C(F)(F)F)ccc1OCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H29F3N2O5S2/c1-35(30,31)22-13-18(23(24(25,26)27)28-14-19-5-3-4-6-20(19)15-28)7-8-21(22)34-16-17-9-11-29(12-10-17)36(2,32)33/h3-8,13,17,23H,9-12,14-16H2,1-2H3
InChIKeyPPSXNVWSIVAIRX-UHFFFAOYSA-N
XLogP3.76
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole?
The IUPAC name of 2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole (CID 167524977) is 2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole?
The canonical SMILES for 2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole is CS(=O)(=O)c1cc(C(N2Cc3ccccc3C2)C(F)(F)F)ccc1OCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole?
The InChIKey is PPSXNVWSIVAIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O5S2/c1-35(30,31)22-13-18(23(24(25,26)27)28-14-19-5-3-4-6-20(19)15-28)7-8-21(22)34-16-17-9-11-29(12-10-17)36(2,32)33/h3-8,13,17,23H,9-12,14-16H2,1-2H3.
What are the key properties of 2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole?
2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole has a molecular weight of 546.63 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoro-1-[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]ethyl]-1,3-dihydroisoindole is sourced from PubChem (CID 167524977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).