1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea

C18H16ClF2N3O3 — CID 122582941

IUPAC1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C18H16ClF2N3O3/c1-27-11-6-13(20)15(14(21)7-11)12-8-22-17(25)16(12)24-18(26)23-10-4-2-9(19)3-5-10/h2-7,12,16H,8H2,1H3,(H,22,25)(H2,23,24,26)/t12-,16-/m0/s1
InChIKeyNKKLXUWWHAKZRL-LRDDRELGSA-N
MW395.79 g/mol
LogP3.03
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea

1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 122582941) has the molecular formula C18H16ClF2N3O3 and a molecular weight of 395.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID122582941
Molecular FormulaC18H16ClF2N3O3
Molecular Weight395.79 g/mol
Exact Mass395.08
IUPAC Name1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C18H16ClF2N3O3/c1-27-11-6-13(20)15(14(21)7-11)12-8-22-17(25)16(12)24-18(26)23-10-4-2-9(19)3-5-10/h2-7,12,16H,8H2,1H3,(H,22,25)(H2,23,24,26)/t12-,16-/m0/s1
InChIKeyNKKLXUWWHAKZRL-LRDDRELGSA-N
XLogP3.03
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (CID 122582941) is 1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is NKKLXUWWHAKZRL-LRDDRELGSA-N. The full InChI is InChI=1S/C18H16ClF2N3O3/c1-27-11-6-13(20)15(14(21)7-11)12-8-22-17(25)16(12)24-18(26)23-10-4-2-9(19)3-5-10/h2-7,12,16H,8H2,1H3,(H,22,25)(H2,23,24,26)/t12-,16-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 395.79 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 122582941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).