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

C30H36FN3O5S — CID 46932558

IUPACN-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-methoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCOC1C[C@H](OCc2ccccc2)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1
InChIInChI=1S/C30H36FN3O5S/c1-20(2)28-26(29(22-11-13-23(31)14-12-22)33-30(32-28)34(3)40(5,35)36)16-15-24-17-25(18-27(37-4)39-24)38-19-21-9-7-6-8-10-21/h6-16,20,24-25,27H,17-19H2,1-5H3/b16-15+/t24-,25-,27?/m1/s1
InChIKeyGOSFJIQQWKZQRI-OZFVRTCJSA-N
MW569.70 g/mol
LogP5.55
Rot. Bonds10

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

N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-methoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 46932558) has the molecular formula C30H36FN3O5S and a molecular weight of 569.70 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-methoxy-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-methoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID46932558
Molecular FormulaC30H36FN3O5S
Molecular Weight569.70 g/mol
Exact Mass569.24
IUPAC NameN-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-methoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCOC1C[C@H](OCc2ccccc2)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1
InChIInChI=1S/C30H36FN3O5S/c1-20(2)28-26(29(22-11-13-23(31)14-12-22)33-30(32-28)34(3)40(5,35)36)16-15-24-17-25(18-27(37-4)39-24)38-19-21-9-7-6-8-10-21/h6-16,20,24-25,27H,17-19H2,1-5H3/b16-15+/t24-,25-,27?/m1/s1
InChIKeyGOSFJIQQWKZQRI-OZFVRTCJSA-N
XLogP5.55
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-methoxy-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-methoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 46932558) is N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-methoxy-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-methoxy-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-methoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is COC1C[C@H](OCc2ccccc2)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-methoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is GOSFJIQQWKZQRI-OZFVRTCJSA-N. The full InChI is InChI=1S/C30H36FN3O5S/c1-20(2)28-26(29(22-11-13-23(31)14-12-22)33-30(32-28)34(3)40(5,35)36)16-15-24-17-25(18-27(37-4)39-24)38-19-21-9-7-6-8-10-21/h6-16,20,24-25,27H,17-19H2,1-5H3/b16-15+/t24-,25-,27?/m1/s1.
What are the key properties of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-methoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-methoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 569.70 g/mol, XLogP of 5.55, 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-methoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46932558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).