[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C30H36F4N2O3 — CID 90017586

IUPAC[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cc2)cc1F)N1CCC[C@@H]1CO
InChIInChI=1S/C30H36F4N2O3/c31-27-17-23(6-9-26(27)28(38)36-14-1-3-24(36)18-37)22-4-7-25(8-5-22)39-19-21-10-15-35(16-11-21)20-29(12-2-13-29)30(32,33)34/h4-9,17,21,24,37H,1-3,10-16,18-20H2/t24-/m1/s1
InChIKeyZHQIRBBSNYMUAV-XMMPIXPASA-N
MW548.62 g/mol
LogP5.91
Rot. Bonds8

About [2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 90017586) has the molecular formula C30H36F4N2O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is [2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID90017586
Molecular FormulaC30H36F4N2O3
Molecular Weight548.62 g/mol
Exact Mass548.27
IUPAC Name[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cc2)cc1F)N1CCC[C@@H]1CO
InChIInChI=1S/C30H36F4N2O3/c31-27-17-23(6-9-26(27)28(38)36-14-1-3-24(36)18-37)22-4-7-25(8-5-22)39-19-21-10-15-35(16-11-21)20-29(12-2-13-29)30(32,33)34/h4-9,17,21,24,37H,1-3,10-16,18-20H2/t24-/m1/s1
InChIKeyZHQIRBBSNYMUAV-XMMPIXPASA-N
XLogP5.91
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[2-fluoro-4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90018718
2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid
CID 90018213
[2-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 118147806
(2S)-1-[2-fluoro-4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 134420595
1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine
CID 146229037
(2S)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 90017440
[4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90032122
[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90019084
[(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone
CID 162613575
methyl 3-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoate
CID 90018128
[4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 90017197
1-[2-methyl-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 118110029

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 90017586) is [2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cc2)cc1F)N1CCC[C@@H]1CO.
What is the InChIKey of [2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZHQIRBBSNYMUAV-XMMPIXPASA-N. The full InChI is InChI=1S/C30H36F4N2O3/c31-27-17-23(6-9-26(27)28(38)36-14-1-3-24(36)18-37)22-4-7-25(8-5-22)39-19-21-10-15-35(16-11-21)20-29(12-2-13-29)30(32,33)34/h4-9,17,21,24,37H,1-3,10-16,18-20H2/t24-/m1/s1.
What are the key properties of [2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 548.62 g/mol, XLogP of 5.91, 8 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-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90017586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).