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

C31H35Cl3FN3O5S — CID 46928486

IUPACN-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-(2,2,2-trichloroethoxy)oxan-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(OCC(Cl)(Cl)Cl)O1
InChIInChI=1S/C31H35Cl3FN3O5S/c1-20(2)28-26(29(22-10-12-23(35)13-11-22)37-30(36-28)38(3)44(4,39)40)15-14-24-16-25(41-18-21-8-6-5-7-9-21)17-27(43-24)42-19-31(32,33)34/h5-15,20,24-25,27H,16-19H2,1-4H3/b15-14+/t24-,25-,27?/m1/s1
InChIKeyHFUHFPLGHKFQPB-HQBUWMEKSA-N
MW687.06 g/mol
LogP7.29
Rot. Bonds11

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

N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 46928486) has the molecular formula C31H35Cl3FN3O5S and a molecular weight of 687.06 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID46928486
Molecular FormulaC31H35Cl3FN3O5S
Molecular Weight687.06 g/mol
Exact Mass685.13
IUPAC NameN-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-(2,2,2-trichloroethoxy)oxan-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(OCC(Cl)(Cl)Cl)O1
InChIInChI=1S/C31H35Cl3FN3O5S/c1-20(2)28-26(29(22-10-12-23(35)13-11-22)37-30(36-28)38(3)44(4,39)40)15-14-24-16-25(41-18-21-8-6-5-7-9-21)17-27(43-24)42-19-31(32,33)34/h5-15,20,24-25,27H,16-19H2,1-4H3/b15-14+/t24-,25-,27?/m1/s1
InChIKeyHFUHFPLGHKFQPB-HQBUWMEKSA-N
XLogP7.29
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.06
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-(2,2,2-trichloroethoxy)oxan-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-(2,2,2-trichloroethoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 46928486) is N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-(2,2,2-trichloroethoxy)oxan-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-(2,2,2-trichloroethoxy)oxan-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-(2,2,2-trichloroethoxy)oxan-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(OCC(Cl)(Cl)Cl)O1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is HFUHFPLGHKFQPB-HQBUWMEKSA-N. The full InChI is InChI=1S/C31H35Cl3FN3O5S/c1-20(2)28-26(29(22-10-12-23(35)13-11-22)37-30(36-28)38(3)44(4,39)40)15-14-24-16-25(41-18-21-8-6-5-7-9-21)17-27(43-24)42-19-31(32,33)34/h5-15,20,24-25,27H,16-19H2,1-4H3/b15-14+/t24-,25-,27?/m1/s1.
What are the key properties of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 687.06 g/mol, XLogP of 7.29, 11 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-(2,2,2-trichloroethoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46928486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).