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

C32H38FN3O5S — CID 46932647

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

N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 46932647) has the molecular formula C32H38FN3O5S and a molecular weight of 595.74 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 46932647
• Molecular Formula: C32H38FN3O5S
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.25
• IUPAC Name: N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• SMILES: C=CCOC1C[C@H](OCc2ccccc2)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1
• InChI: InChI=1S/C32H38FN3O5S/c1-6-18-39-29-20-27(40-21-23-10-8-7-9-11-23)19-26(41-29)16-17-28-30(22(2)3)34-32(36(4)42(5,37)38)35-31(28)24-12-14-25(33)15-13-24/h6-17,22,26-27,29H,1,18-21H2,2-5H3/b17-16+/t26-,27-,29?/m1/s1
• InChIKey: OMFUKTXBDFLJRM-FJAMEXCJSA-N
• XLogP: 6.11
• TPSA: 90.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 46932647) is N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-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)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is C=CCOC1C[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)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The InChIKey is OMFUKTXBDFLJRM-FJAMEXCJSA-N. The full InChI is InChI=1S/C32H38FN3O5S/c1-6-18-39-29-20-27(40-21-23-10-8-7-9-11-23)19-26(41-29)16-17-28-30(22(2)3)34-32(36(4)42(5,37)38)35-31(28)24-12-14-25(33)15-13-24/h6-17,22,26-27,29H,1,18-21H2,2-5H3/b17-16+/t26-,27-,29?/m1/s1.

What are the key properties of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 595.74 g/mol, XLogP of 6.11, 12 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)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46932647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).