[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H27F3N2O4 — CID 155391518

IUPAC[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C(F)(F)C1
InChIInChI=1S/C25H27F3N2O4/c1-24(2,3)34-22(31)29-14-20(25(27,28)15-29)33-23(32)30-13-12-16-6-4-5-7-19(16)21(30)17-8-10-18(26)11-9-17/h4-11,20-21H,12-15H2,1-3H3/t20?,21-/m0/s1
InChIKeyQVNQMOSFJOSNHS-LBAQZLPGSA-N
MW476.50 g/mol
LogP5.16
Rot. Bonds2

About [4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155391518) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is [4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155391518
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C(F)(F)C1
InChIInChI=1S/C25H27F3N2O4/c1-24(2,3)34-22(31)29-14-20(25(27,28)15-29)33-23(32)30-13-12-16-6-4-5-7-19(16)21(30)17-8-10-18(26)11-9-17/h4-11,20-21H,12-15H2,1-3H3/t20?,21-/m0/s1
InChIKeyQVNQMOSFJOSNHS-LBAQZLPGSA-N
XLogP5.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155391518) is [4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CC(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C(F)(F)C1.
What is the InChIKey of [4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QVNQMOSFJOSNHS-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c1-24(2,3)34-22(31)29-14-20(25(27,28)15-29)33-23(32)30-13-12-16-6-4-5-7-19(16)21(30)17-8-10-18(26)11-9-17/h4-11,20-21H,12-15H2,1-3H3/t20?,21-/m0/s1.
What are the key properties of [4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 476.50 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155391518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).