4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid

C35H37F4N3O5 — CID 126691725

IUPAC4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2CCC(C(=O)O)CC2)cc1-c1c(C)cc(N2CCC2)nc1CN1C(=O)OC(c2cc(F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C35H37F4N3O5/c1-19-13-30(41-11-4-12-41)40-28(18-42-20(2)32(47-34(42)45)24-14-25(35(37,38)39)17-26(36)15-24)31(19)27-16-23(9-10-29(27)46-3)21-5-7-22(8-6-21)33(43)44/h9-10,13-17,20-22,32H,4-8,11-12,18H2,1-3H3,(H,43,44)
InChIKeyWKNWFVRGKXWZGS-UHFFFAOYSA-N
MW655.69 g/mol
LogP7.87
Rot. Bonds8

About 4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid

4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid (PubChem CID 126691725) has the molecular formula C35H37F4N3O5 and a molecular weight of 655.69 g/mol. Its IUPAC name is 4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
PubChem CID126691725
Molecular FormulaC35H37F4N3O5
Molecular Weight655.69 g/mol
Exact Mass655.27
IUPAC Name4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2CCC(C(=O)O)CC2)cc1-c1c(C)cc(N2CCC2)nc1CN1C(=O)OC(c2cc(F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C35H37F4N3O5/c1-19-13-30(41-11-4-12-41)40-28(18-42-20(2)32(47-34(42)45)24-14-25(35(37,38)39)17-26(36)15-24)31(19)27-16-23(9-10-29(27)46-3)21-5-7-22(8-6-21)33(43)44/h9-10,13-17,20-22,32H,4-8,11-12,18H2,1-3H3,(H,43,44)
InChIKeyWKNWFVRGKXWZGS-UHFFFAOYSA-N
XLogP7.87
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.69
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid (CID 126691725) is 4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid is COc1ccc(C2CCC(C(=O)O)CC2)cc1-c1c(C)cc(N2CCC2)nc1CN1C(=O)OC(c2cc(F)cc(C(F)(F)F)c2)C1C.
What is the InChIKey of 4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid?
The InChIKey is WKNWFVRGKXWZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F4N3O5/c1-19-13-30(41-11-4-12-41)40-28(18-42-20(2)32(47-34(42)45)24-14-25(35(37,38)39)17-26(36)15-24)31(19)27-16-23(9-10-29(27)46-3)21-5-7-22(8-6-21)33(43)44/h9-10,13-17,20-22,32H,4-8,11-12,18H2,1-3H3,(H,43,44).
What are the key properties of 4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid?
4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid has a molecular weight of 655.69 g/mol, XLogP of 7.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 126691725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).