1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

C26H21F6N3O5S — CID 139454878

IUPAC1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2C(=O)[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C[C@H]2CO)c(F)c1F
InChIInChI=1S/C26H21F6N3O5S/c1-41(39,40)21-5-3-2-4-15(21)16-7-9-20(23(29)22(16)28)35-14(12-36)11-19(24(35)37)34-25(38)33-18-8-6-13(10-17(18)27)26(30,31)32/h2-10,14,19,36H,11-12H2,1H3,(H2,33,34,38)/t14-,19+/m0/s1
InChIKeyLDRGYCRGEDEOAP-IFXJQAMLSA-N
MW601.53 g/mol
LogP4.48
Rot. Bonds6

About 1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (PubChem CID 139454878) has the molecular formula C26H21F6N3O5S and a molecular weight of 601.53 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
PubChem CID139454878
Molecular FormulaC26H21F6N3O5S
Molecular Weight601.53 g/mol
Exact Mass601.11
IUPAC Name1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2C(=O)[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C[C@H]2CO)c(F)c1F
InChIInChI=1S/C26H21F6N3O5S/c1-41(39,40)21-5-3-2-4-15(21)16-7-9-20(23(29)22(16)28)35-14(12-36)11-19(24(35)37)34-25(38)33-18-8-6-13(10-17(18)27)26(30,31)32/h2-10,14,19,36H,11-12H2,1H3,(H2,33,34,38)/t14-,19+/m0/s1
InChIKeyLDRGYCRGEDEOAP-IFXJQAMLSA-N
XLogP4.48
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.53
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (CID 139454878) is 1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is CS(=O)(=O)c1ccccc1-c1ccc(N2C(=O)[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C[C@H]2CO)c(F)c1F.
What is the InChIKey of 1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The InChIKey is LDRGYCRGEDEOAP-IFXJQAMLSA-N. The full InChI is InChI=1S/C26H21F6N3O5S/c1-41(39,40)21-5-3-2-4-15(21)16-7-9-20(23(29)22(16)28)35-14(12-36)11-19(24(35)37)34-25(38)33-18-8-6-13(10-17(18)27)26(30,31)32/h2-10,14,19,36H,11-12H2,1H3,(H2,33,34,38)/t14-,19+/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 601.53 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139454878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).