[5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C28H37F3N2O3 — CID 146228980

IUPAC[5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCC(C)(F)CN1CCC(COc2ccc(C3=C(F)CC(C)(C(=O)N4CC[C@@H](O)C4)C=C3)cc2F)CC1
InChIInChI=1S/C28H37F3N2O3/c1-27(2,31)18-32-11-7-19(8-12-32)17-36-25-5-4-20(14-23(25)29)22-6-10-28(3,15-24(22)30)26(35)33-13-9-21(34)16-33/h4-6,10,14,19,21,34H,7-9,11-13,15-18H2,1-3H3/t21-,28?/m1/s1
InChIKeyAUYOWYHWCPNGQJ-IHKRANBOSA-N
MW506.61 g/mol
LogP4.90
Rot. Bonds7

About [5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

[5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 146228980) has the molecular formula C28H37F3N2O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is [5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID146228980
Molecular FormulaC28H37F3N2O3
Molecular Weight506.61 g/mol
Exact Mass506.28
IUPAC Name[5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCC(C)(F)CN1CCC(COc2ccc(C3=C(F)CC(C)(C(=O)N4CC[C@@H](O)C4)C=C3)cc2F)CC1
InChIInChI=1S/C28H37F3N2O3/c1-27(2,31)18-32-11-7-19(8-12-32)17-36-25-5-4-20(14-23(25)29)22-6-10-28(3,15-24(22)30)26(35)33-13-9-21(34)16-33/h4-6,10,14,19,21,34H,7-9,11-13,15-18H2,1-3H3/t21-,28?/m1/s1
InChIKeyAUYOWYHWCPNGQJ-IHKRANBOSA-N
XLogP4.90
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone 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 [5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 146228980) is [5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is CC(C)(F)CN1CCC(COc2ccc(C3=C(F)CC(C)(C(=O)N4CC[C@@H](O)C4)C=C3)cc2F)CC1.
What is the InChIKey of [5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is AUYOWYHWCPNGQJ-IHKRANBOSA-N. The full InChI is InChI=1S/C28H37F3N2O3/c1-27(2,31)18-32-11-7-19(8-12-32)17-36-25-5-4-20(14-23(25)29)22-6-10-28(3,15-24(22)30)26(35)33-13-9-21(34)16-33/h4-6,10,14,19,21,34H,7-9,11-13,15-18H2,1-3H3/t21-,28?/m1/s1.
What are the key properties of [5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
[5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 506.61 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 146228980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).