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

C25H34FN3O5S — CID 134154391

IUPACN-[4-(4-fluorophenyl)-5-[(E)-2-[(2R,4S)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCCCOC1C[C@@H](O)C[C@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1
InChIInChI=1S/C25H34FN3O5S/c1-6-13-33-22-15-19(30)14-20(34-22)11-12-21-23(16(2)3)27-25(29(4)35(5,31)32)28-24(21)17-7-9-18(26)10-8-17/h7-12,16,19-20,22,30H,6,13-15H2,1-5H3/b12-11+/t19-,20-,22?/m0/s1
InChIKeyUCTBEFNFYMBJKW-HQPWEPJESA-N
MW507.63 g/mol
LogP4.11
Rot. Bonds9

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

N-[4-(4-fluorophenyl)-5-[(E)-2-[(2R,4S)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 134154391) has the molecular formula C25H34FN3O5S and a molecular weight of 507.63 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[(E)-2-[(2R,4S)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[(E)-2-[(2R,4S)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID134154391
Molecular FormulaC25H34FN3O5S
Molecular Weight507.63 g/mol
Exact Mass507.22
IUPAC NameN-[4-(4-fluorophenyl)-5-[(E)-2-[(2R,4S)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCCCOC1C[C@@H](O)C[C@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1
InChIInChI=1S/C25H34FN3O5S/c1-6-13-33-22-15-19(30)14-20(34-22)11-12-21-23(16(2)3)27-25(29(4)35(5,31)32)28-24(21)17-7-9-18(26)10-8-17/h7-12,16,19-20,22,30H,6,13-15H2,1-5H3/b12-11+/t19-,20-,22?/m0/s1
InChIKeyUCTBEFNFYMBJKW-HQPWEPJESA-N
XLogP4.11
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2R,4S)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2R,4S)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 134154391) is N-[4-(4-fluorophenyl)-5-[(E)-2-[(2R,4S)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[(E)-2-[(2R,4S)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[(E)-2-[(2R,4S)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CCCOC1C[C@@H](O)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-[(2R,4S)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is UCTBEFNFYMBJKW-HQPWEPJESA-N. The full InChI is InChI=1S/C25H34FN3O5S/c1-6-13-33-22-15-19(30)14-20(34-22)11-12-21-23(16(2)3)27-25(29(4)35(5,31)32)28-24(21)17-7-9-18(26)10-8-17/h7-12,16,19-20,22,30H,6,13-15H2,1-5H3/b12-11+/t19-,20-,22?/m0/s1.
What are the key properties of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2R,4S)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2R,4S)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 507.63 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[(E)-2-[(2R,4S)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134154391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).