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

C25H21ClF3N3O5S — CID 139455083

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3F)C[C@H]2CO)c(F)c1F
InChIInChI=1S/C25H21ClF3N3O5S/c1-38(36,37)21-5-3-2-4-15(21)16-7-9-20(23(29)22(16)28)32-14(12-33)11-19(24(32)34)31-25(35)30-18-8-6-13(26)10-17(18)27/h2-10,14,19,33H,11-12H2,1H3,(H2,30,31,35)/t14-,19+/m0/s1
InChIKeyJIKDGTGVOMCYMD-IFXJQAMLSA-N
MW567.97 g/mol
LogP4.12
Rot. Bonds6

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

1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 139455083) has the molecular formula C25H21ClF3N3O5S and a molecular weight of 567.97 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID139455083
Molecular FormulaC25H21ClF3N3O5S
Molecular Weight567.97 g/mol
Exact Mass567.08
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3F)C[C@H]2CO)c(F)c1F
InChIInChI=1S/C25H21ClF3N3O5S/c1-38(36,37)21-5-3-2-4-15(21)16-7-9-20(23(29)22(16)28)32-14(12-33)11-19(24(32)34)31-25(35)30-18-8-6-13(26)10-17(18)27/h2-10,14,19,33H,11-12H2,1H3,(H2,30,31,35)/t14-,19+/m0/s1
InChIKeyJIKDGTGVOMCYMD-IFXJQAMLSA-N
XLogP4.12
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.97
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea (CID 139455083) is 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea is CS(=O)(=O)c1ccccc1-c1ccc(N2C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3F)C[C@H]2CO)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is JIKDGTGVOMCYMD-IFXJQAMLSA-N. The full InChI is InChI=1S/C25H21ClF3N3O5S/c1-38(36,37)21-5-3-2-4-15(21)16-7-9-20(23(29)22(16)28)32-14(12-33)11-19(24(32)34)31-25(35)30-18-8-6-13(26)10-17(18)27/h2-10,14,19,33H,11-12H2,1H3,(H2,30,31,35)/t14-,19+/m0/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 567.97 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139455083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).