methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate

C31H31ClF3NO7 — CID 159517725

IUPACmethyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)C(C[C@H]2CCCCO2)n2cc(OC)c(-c3cc(Cl)ccc3OCC(F)(F)F)cc2=O)cc1
InChIInChI=1S/C31H31ClF3NO7/c1-40-28-17-36(29(38)16-24(28)23-14-21(32)10-11-27(23)43-18-31(33,34)35)25(15-22-5-3-4-12-42-22)26(37)13-19-6-8-20(9-7-19)30(39)41-2/h6-11,14,16-17,22,25H,3-5,12-13,15,18H2,1-2H3/t22-,25?/m1/s1
InChIKeyMBKKLQAVINAZFM-UFUCKMQHSA-N
MW622.04 g/mol
LogP6.22
Rot. Bonds11

About methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate

methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate (PubChem CID 159517725) has the molecular formula C31H31ClF3NO7 and a molecular weight of 622.04 g/mol. Its IUPAC name is methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate
PubChem CID159517725
Molecular FormulaC31H31ClF3NO7
Molecular Weight622.04 g/mol
Exact Mass621.17
IUPAC Namemethyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)C(C[C@H]2CCCCO2)n2cc(OC)c(-c3cc(Cl)ccc3OCC(F)(F)F)cc2=O)cc1
InChIInChI=1S/C31H31ClF3NO7/c1-40-28-17-36(29(38)16-24(28)23-14-21(32)10-11-27(23)43-18-31(33,34)35)25(15-22-5-3-4-12-42-22)26(37)13-19-6-8-20(9-7-19)30(39)41-2/h6-11,14,16-17,22,25H,3-5,12-13,15,18H2,1-2H3/t22-,25?/m1/s1
InChIKeyMBKKLQAVINAZFM-UFUCKMQHSA-N
XLogP6.22
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.04
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate
CID 135316045
methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate
CID 159665385
4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid
CID 160717890
methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate
CID 157456660
methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate
CID 126651385
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid
CID 134323704
4-[(5S)-3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]-2-fluorobenzamide
CID 148633758
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate
CID 158778319
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate
CID 148619956
4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 162022525
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-fluoro-2-methylphenyl)-2-oxobutyl]benzoic acid
CID 153227089
tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 148781191

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate?
The IUPAC name of methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate (CID 159517725) is methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate?
The canonical SMILES for methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate is COC(=O)c1ccc(CC(=O)C(C[C@H]2CCCCO2)n2cc(OC)c(-c3cc(Cl)ccc3OCC(F)(F)F)cc2=O)cc1.
What is the InChIKey of methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate?
The InChIKey is MBKKLQAVINAZFM-UFUCKMQHSA-N. The full InChI is InChI=1S/C31H31ClF3NO7/c1-40-28-17-36(29(38)16-24(28)23-14-21(32)10-11-27(23)43-18-31(33,34)35)25(15-22-5-3-4-12-42-22)26(37)13-19-6-8-20(9-7-19)30(39)41-2/h6-11,14,16-17,22,25H,3-5,12-13,15,18H2,1-2H3/t22-,25?/m1/s1.
What are the key properties of methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate?
methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate has a molecular weight of 622.04 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate is sourced from PubChem (CID 159517725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).