methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate

C24H22BrF3N2O4 — CID 58678149

IUPACmethyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)c1cc(Br)ccc1OCC(=O)N1CCC(C#N)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H22BrF3N2O4/c1-33-22(32)24(27,28)19-12-17(25)4-7-20(19)34-14-21(31)30-10-8-23(15-29,9-11-30)13-16-2-5-18(26)6-3-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyIACDVXYCMMMHIW-UHFFFAOYSA-N
MW539.35 g/mol
LogP4.61
Rot. Bonds7

About methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate

methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate (PubChem CID 58678149) has the molecular formula C24H22BrF3N2O4 and a molecular weight of 539.35 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate
PubChem CID58678149
Molecular FormulaC24H22BrF3N2O4
Molecular Weight539.35 g/mol
Exact Mass538.07
IUPAC Namemethyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)c1cc(Br)ccc1OCC(=O)N1CCC(C#N)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H22BrF3N2O4/c1-33-22(32)24(27,28)19-12-17(25)4-7-20(19)34-14-21(31)30-10-8-23(15-29,9-11-30)13-16-2-5-18(26)6-3-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyIACDVXYCMMMHIW-UHFFFAOYSA-N
XLogP4.61
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.35
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate with MolForge

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Related Compounds

methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678117
methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678169
methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678222
1-[2-[4-chloro-2-(2-cyanoacetyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 11518121
methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678171
N-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide
CID 11713367
1-[2-[4-chloro-2-(2-isocyanoacetyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 58678118
2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
CID 58678157
4-[(4-fluorophenyl)methyl]-1-[2-[(2-oxo-6H-quinolin-8-yl)oxy]acetyl]piperidine-4-carbonitrile
CID 91432947
[5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 159011466
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251036
1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 59367877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate?
The IUPAC name of methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate (CID 58678149) is methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate.
What is the SMILES notation for methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate?
The canonical SMILES for methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate is COC(=O)C(F)(F)c1cc(Br)ccc1OCC(=O)N1CCC(C#N)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate?
The InChIKey is IACDVXYCMMMHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N2O4/c1-33-22(32)24(27,28)19-12-17(25)4-7-20(19)34-14-21(31)30-10-8-23(15-29,9-11-30)13-16-2-5-18(26)6-3-16/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate?
methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate has a molecular weight of 539.35 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 58678149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).