(4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

C27H26F2N2O4S — CID 69236088

IUPAC(4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)N(C(=O)C[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)C(=O)N1C
InChIInChI=1S/C27H26F2N2O4S/c1-17-26(19-7-5-4-6-8-19)31(27(33)30(17)2)25(32)16-24(20-13-21(28)15-22(29)14-20)18-9-11-23(12-10-18)36(3,34)35/h4-15,17,24,26H,16H2,1-3H3/t17-,24+,26-/m0/s1
InChIKeyFVZVNAWOTJGIKX-NLRIEGLYSA-N
MW512.58 g/mol
LogP4.91
Rot. Bonds6

About (4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

(4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (PubChem CID 69236088) has the molecular formula C27H26F2N2O4S and a molecular weight of 512.58 g/mol. Its IUPAC name is (4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
PubChem CID69236088
Molecular FormulaC27H26F2N2O4S
Molecular Weight512.58 g/mol
Exact Mass512.16
IUPAC Name(4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)N(C(=O)C[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)C(=O)N1C
InChIInChI=1S/C27H26F2N2O4S/c1-17-26(19-7-5-4-6-8-19)31(27(33)30(17)2)25(32)16-24(20-13-21(28)15-22(29)14-20)18-9-11-23(12-10-18)36(3,34)35/h4-15,17,24,26H,16H2,1-3H3/t17-,24+,26-/m0/s1
InChIKeyFVZVNAWOTJGIKX-NLRIEGLYSA-N
XLogP4.91
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The IUPAC name of (4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (CID 69236088) is (4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.
What is the SMILES notation for (4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The canonical SMILES for (4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is C[C@H]1[C@@H](c2ccccc2)N(C(=O)C[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)C(=O)N1C.
What is the InChIKey of (4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The InChIKey is FVZVNAWOTJGIKX-NLRIEGLYSA-N. The full InChI is InChI=1S/C27H26F2N2O4S/c1-17-26(19-7-5-4-6-8-19)31(27(33)30(17)2)25(32)16-24(20-13-21(28)15-22(29)14-20)18-9-11-23(12-10-18)36(3,34)35/h4-15,17,24,26H,16H2,1-3H3/t17-,24+,26-/m0/s1.
What are the key properties of (4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
(4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one has a molecular weight of 512.58 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is sourced from PubChem (CID 69236088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).