[3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone

C31H42F2N2O4 — CID 90032799

IUPAC[3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCCOc1cc(-c2ccc(C3CCN(CC(C)(C)F)CC3)cc2)c(OCC)c(F)c1C(=O)N1CCCC(O)C1
InChIInChI=1S/C31H42F2N2O4/c1-5-38-26-18-25(29(39-6-2)28(32)27(26)30(37)35-15-7-8-24(36)19-35)23-11-9-21(10-12-23)22-13-16-34(17-14-22)20-31(3,4)33/h9-12,18,22,24,36H,5-8,13-17,19-20H2,1-4H3
InChIKeyNKMNIKITKAQCCD-UHFFFAOYSA-N
MW544.68 g/mol
LogP5.81
Rot. Bonds9

About [3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone

[3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 90032799) has the molecular formula C31H42F2N2O4 and a molecular weight of 544.68 g/mol. Its IUPAC name is [3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
PubChem CID90032799
Molecular FormulaC31H42F2N2O4
Molecular Weight544.68 g/mol
Exact Mass544.31
IUPAC Name[3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCCOc1cc(-c2ccc(C3CCN(CC(C)(C)F)CC3)cc2)c(OCC)c(F)c1C(=O)N1CCCC(O)C1
InChIInChI=1S/C31H42F2N2O4/c1-5-38-26-18-25(29(39-6-2)28(32)27(26)30(37)35-15-7-8-24(36)19-35)23-11-9-21(10-12-23)22-13-16-34(17-14-22)20-31(3,4)33/h9-12,18,22,24,36H,5-8,13-17,19-20H2,1-4H3
InChIKeyNKMNIKITKAQCCD-UHFFFAOYSA-N
XLogP5.81
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
5-[2-fluoro-4-[(3R)-3-hydroxypiperidine-1-carbonyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
CID 90017907
[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
2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
CID 90018637
[6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-pyridinyl]-(3-hydroxypiperidin-1-yl)methanone
CID 90017119
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 90017549
[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
2-(4-ethoxyphenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224272
[4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 90018763
1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol
CID 146229151
(3-amino-2-ethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211675

Frequently Asked Questions

What is the IUPAC name of [3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone (CID 90032799) is [3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone is CCOc1cc(-c2ccc(C3CCN(CC(C)(C)F)CC3)cc2)c(OCC)c(F)c1C(=O)N1CCCC(O)C1.
What is the InChIKey of [3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is NKMNIKITKAQCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N2O4/c1-5-38-26-18-25(29(39-6-2)28(32)27(26)30(37)35-15-7-8-24(36)19-35)23-11-9-21(10-12-23)22-13-16-34(17-14-22)20-31(3,4)33/h9-12,18,22,24,36H,5-8,13-17,19-20H2,1-4H3.
What are the key properties of [3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone?
[3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 544.68 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-diethoxy-2-fluoro-4-[4-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 90032799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).