[4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C30H35F5N2O3 — CID 90032122

IUPAC[4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)c(F)c2F)cc1)N1CCCC1CO
InChIInChI=1S/C30H35F5N2O3/c31-26-24(21-4-6-22(7-5-21)28(39)37-14-1-3-23(37)17-38)8-9-25(27(26)32)40-18-20-10-15-36(16-11-20)19-29(12-2-13-29)30(33,34)35/h4-9,20,23,38H,1-3,10-19H2
InChIKeyUUEVQSZXUIAONO-UHFFFAOYSA-N
MW566.61 g/mol
LogP6.05
Rot. Bonds8

About [4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 90032122) has the molecular formula C30H35F5N2O3 and a molecular weight of 566.61 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID90032122
Molecular FormulaC30H35F5N2O3
Molecular Weight566.61 g/mol
Exact Mass566.26
IUPAC Name[4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)c(F)c2F)cc1)N1CCCC1CO
InChIInChI=1S/C30H35F5N2O3/c31-26-24(21-4-6-22(7-5-21)28(39)37-14-1-3-23(37)17-38)8-9-25(27(26)32)40-18-20-10-15-36(16-11-20)19-29(12-2-13-29)30(33,34)35/h4-9,20,23,38H,1-3,10-19H2
InChIKeyUUEVQSZXUIAONO-UHFFFAOYSA-N
XLogP6.05
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[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]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017586
[3-fluoro-4-[3-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 118147931
1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide
CID 90018803
[4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 90017197
[3-fluoro-4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 90018249
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone
CID 118147976
methyl 3-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoate
CID 90018128
(2S)-1-[2-fluoro-4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 134420595
[(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone
CID 162613575
(3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone
CID 118126271
1-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 90017310

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 90032122) is [4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)c(F)c2F)cc1)N1CCCC1CO.
What is the InChIKey of [4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is UUEVQSZXUIAONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F5N2O3/c31-26-24(21-4-6-22(7-5-21)28(39)37-14-1-3-23(37)17-38)8-9-25(27(26)32)40-18-20-10-15-36(16-11-20)19-29(12-2-13-29)30(33,34)35/h4-9,20,23,38H,1-3,10-19H2.
What are the key properties of [4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 566.61 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90032122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).