[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

C27H34F2N2O3 — CID 90017549

IUPAC[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(O)C4)c(F)c3)cc2)CC1
InChIInChI=1S/C27H34F2N2O3/c1-27(2,29)18-30-12-9-19(10-13-30)17-34-23-6-3-20(4-7-23)21-5-8-24(25(28)15-21)26(33)31-14-11-22(32)16-31/h3-8,15,19,22,32H,9-14,16-18H2,1-2H3
InChIKeyQBJCEAMKIRCAJJ-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.54
Rot. Bonds7

About [2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 90017549) has the molecular formula C27H34F2N2O3 and a molecular weight of 472.58 g/mol. Its IUPAC name is [2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID90017549
Molecular FormulaC27H34F2N2O3
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Name[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(O)C4)c(F)c3)cc2)CC1
InChIInChI=1S/C27H34F2N2O3/c1-27(2,29)18-30-12-9-19(10-13-30)17-34-23-6-3-20(4-7-23)21-5-8-24(25(28)15-21)26(33)31-14-11-22(32)16-31/h3-8,15,19,22,32H,9-14,16-18H2,1-2H3
InChIKeyQBJCEAMKIRCAJJ-UHFFFAOYSA-N
XLogP4.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 72700173
[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 90017646
2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
CID 90018637
[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 90017668
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
CID 118147903
1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide
CID 90016973
2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid
CID 118118942
[3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 90017334
[6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-pyridinyl]-(3-hydroxypiperidin-1-yl)methanone
CID 90017119
1-[2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide
CID 90017366
[2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 134420693
4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzamide
CID 72700347

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 90017549) is [2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(O)C4)c(F)c3)cc2)CC1.
What is the InChIKey of [2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is QBJCEAMKIRCAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2O3/c1-27(2,29)18-30-12-9-19(10-13-30)17-34-23-6-3-20(4-7-23)21-5-8-24(25(28)15-21)26(33)31-14-11-22(32)16-31/h3-8,15,19,22,32H,9-14,16-18H2,1-2H3.
What are the key properties of [2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 472.58 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 90017549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).