2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C28H28F2N2O2 — CID 57298698

IUPAC2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCc2ccccc2C1CN1CC[C@H](O)C1
InChIInChI=1S/C28H28F2N2O2/c29-22-9-5-20(6-10-22)27(21-7-11-23(30)12-8-21)28(34)32-16-13-19-3-1-2-4-25(19)26(32)18-31-15-14-24(33)17-31/h1-12,24,26-27,33H,13-18H2/t24-,26?/m0/s1
InChIKeyPBLXVXDMNHAABU-QSAPEBAKSA-N
MW462.54 g/mol
LogP4.29
Rot. Bonds5

About 2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 57298698) has the molecular formula C28H28F2N2O2 and a molecular weight of 462.54 g/mol. Its IUPAC name is 2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID57298698
Molecular FormulaC28H28F2N2O2
Molecular Weight462.54 g/mol
Exact Mass462.21
IUPAC Name2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCc2ccccc2C1CN1CC[C@H](O)C1
InChIInChI=1S/C28H28F2N2O2/c29-22-9-5-20(6-10-22)27(21-7-11-23(30)12-8-21)28(34)32-16-13-19-3-1-2-4-25(19)26(32)18-31-15-14-24(33)17-31/h1-12,24,26-27,33H,13-18H2/t24-,26?/m0/s1
InChIKeyPBLXVXDMNHAABU-QSAPEBAKSA-N
XLogP4.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 57298698) is 2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCc2ccccc2C1CN1CC[C@H](O)C1.
What is the InChIKey of 2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is PBLXVXDMNHAABU-QSAPEBAKSA-N. The full InChI is InChI=1S/C28H28F2N2O2/c29-22-9-5-20(6-10-22)27(21-7-11-23(30)12-8-21)28(34)32-16-13-19-3-1-2-4-25(19)26(32)18-31-15-14-24(33)17-31/h1-12,24,26-27,33H,13-18H2/t24-,26?/m0/s1.
What are the key properties of 2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 462.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 57298698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).