2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate

C44H50Cl2F2N6O8 — CID 165110951

IUPAC2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate
SMILESCC(C)(C)OC(=O)Cc1ccc(C(=O)OCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F.O=C(O)Cc1ccc(C(=O)OCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIInChI=1S/C24H29ClFN3O4.C20H21ClFN3O4/c1-24(2,3)33-21(30)13-17-4-5-18(12-20(17)26)22(31)32-11-8-16-6-9-29(10-7-16)23-27-14-19(25)15-28-23;21-16-11-23-20(24-12-16)25-6-3-13(4-7-25)5-8-29-19(28)15-2-1-14(10-18(26)27)17(22)9-15/h4-5,12,14-16H,6-11,13H2,1-3H3;1-2,9,11-13H,3-8,10H2,(H,26,27)
InChIKeyZXXYZDPGGNIAPC-UHFFFAOYSA-N
MW899.82 g/mol
LogP7.98
Rot. Bonds14

About 2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate

2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate (PubChem CID 165110951) has the molecular formula C44H50Cl2F2N6O8 and a molecular weight of 899.82 g/mol. Its IUPAC name is 2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate.

Molecular Properties

Compound Name2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate
PubChem CID165110951
Molecular FormulaC44H50Cl2F2N6O8
Molecular Weight899.82 g/mol
Exact Mass898.30
IUPAC Name2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate
SMILESCC(C)(C)OC(=O)Cc1ccc(C(=O)OCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F.O=C(O)Cc1ccc(C(=O)OCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIInChI=1S/C24H29ClFN3O4.C20H21ClFN3O4/c1-24(2,3)33-21(30)13-17-4-5-18(12-20(17)26)22(31)32-11-8-16-6-9-29(10-7-16)23-27-14-19(25)15-28-23;21-16-11-23-20(24-12-16)25-6-3-13(4-7-25)5-8-29-19(28)15-2-1-14(10-18(26)27)17(22)9-15/h4-5,12,14-16H,6-11,13H2,1-3H3;1-2,9,11-13H,3-8,10H2,(H,26,27)
InChIKeyZXXYZDPGGNIAPC-UHFFFAOYSA-N
XLogP7.98
TPSA174.24 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.82
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate with MolForge

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Related Compounds

azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate
CID 167703588
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid
CID 58415192
2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid
CID 165404574
methyl 2-[2-fluoro-4-[3-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetate
CID 165404534
2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride
CID 171744450
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone
CID 171744289
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone
CID 165059659
tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-5-carboxylate
CID 155296742
1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride
CID 165096702
tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid
CID 171744456
tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate
CID 165048098

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate?
The IUPAC name of 2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate (CID 165110951) is 2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate.
What is the SMILES notation for 2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate?
The canonical SMILES for 2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate is CC(C)(C)OC(=O)Cc1ccc(C(=O)OCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F.O=C(O)Cc1ccc(C(=O)OCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F.
What is the InChIKey of 2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate?
The InChIKey is ZXXYZDPGGNIAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O4.C20H21ClFN3O4/c1-24(2,3)33-21(30)13-17-4-5-18(12-20(17)26)22(31)32-11-8-16-6-9-29(10-7-16)23-27-14-19(25)15-28-23;21-16-11-23-20(24-12-16)25-6-3-13(4-7-25)5-8-29-19(28)15-2-1-14(10-18(26)27)17(22)9-15/h4-5,12,14-16H,6-11,13H2,1-3H3;1-2,9,11-13H,3-8,10H2,(H,26,27).
What are the key properties of 2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate?
2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate has a molecular weight of 899.82 g/mol, XLogP of 7.98, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate is sourced from PubChem (CID 165110951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).