N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C33H42FN3O5S — CID 46932648

IUPACN-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](OCc2ccccc2)CC(OC(C)(C)C)O1
InChIInChI=1S/C33H42FN3O5S/c1-22(2)30-28(31(24-13-15-25(34)16-14-24)36-32(35-30)37(6)43(7,38)39)18-17-26-19-27(20-29(41-26)42-33(3,4)5)40-21-23-11-9-8-10-12-23/h8-18,22,26-27,29H,19-21H2,1-7H3/b18-17+/t26-,27-,29?/m1/s1
InChIKeyCOCIHEXJGZOSOJ-MXUUAITNSA-N
MW611.78 g/mol
LogP6.72
Rot. Bonds10

About N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 46932648) has the molecular formula C33H42FN3O5S and a molecular weight of 611.78 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID46932648
Molecular FormulaC33H42FN3O5S
Molecular Weight611.78 g/mol
Exact Mass611.28
IUPAC NameN-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](OCc2ccccc2)CC(OC(C)(C)C)O1
InChIInChI=1S/C33H42FN3O5S/c1-22(2)30-28(31(24-13-15-25(34)16-14-24)36-32(35-30)37(6)43(7,38)39)18-17-26-19-27(20-29(41-26)42-33(3,4)5)40-21-23-11-9-8-10-12-23/h8-18,22,26-27,29H,19-21H2,1-7H3/b18-17+/t26-,27-,29?/m1/s1
InChIKeyCOCIHEXJGZOSOJ-MXUUAITNSA-N
XLogP6.72
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.78
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 46932648) is N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](OCc2ccccc2)CC(OC(C)(C)C)O1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is COCIHEXJGZOSOJ-MXUUAITNSA-N. The full InChI is InChI=1S/C33H42FN3O5S/c1-22(2)30-28(31(24-13-15-25(34)16-14-24)36-32(35-30)37(6)43(7,38)39)18-17-26-19-27(20-29(41-26)42-33(3,4)5)40-21-23-11-9-8-10-12-23/h8-18,22,26-27,29H,19-21H2,1-7H3/b18-17+/t26-,27-,29?/m1/s1.
What are the key properties of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 611.78 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46932648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).