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

C18H16ClF2N3O4 — CID 118132792

IUPAC1-(4-chloro-3-hydroxyphenyl)-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)c(O)c2)c(F)c1
InChIInChI=1S/C18H16ClF2N3O4/c1-28-9-5-12(20)15(13(21)6-9)10-7-22-17(26)16(10)24-18(27)23-8-2-3-11(19)14(25)4-8/h2-6,10,16,25H,7H2,1H3,(H,22,26)(H2,23,24,27)/t10-,16-/m0/s1
InChIKeyVRGBKAOBHQLMKI-QFYYESIMSA-N
MW411.79 g/mol
LogP2.74
Rot. Bonds4

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

1-(4-chloro-3-hydroxyphenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 118132792) has the molecular formula C18H16ClF2N3O4 and a molecular weight of 411.79 g/mol. Its IUPAC name is 1-(4-chloro-3-hydroxyphenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-hydroxyphenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID118132792
Molecular FormulaC18H16ClF2N3O4
Molecular Weight411.79 g/mol
Exact Mass411.08
IUPAC Name1-(4-chloro-3-hydroxyphenyl)-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)c(O)c2)c(F)c1
InChIInChI=1S/C18H16ClF2N3O4/c1-28-9-5-12(20)15(13(21)6-9)10-7-22-17(26)16(10)24-18(27)23-8-2-3-11(19)14(25)4-8/h2-6,10,16,25H,7H2,1H3,(H,22,26)(H2,23,24,27)/t10-,16-/m0/s1
InChIKeyVRGBKAOBHQLMKI-QFYYESIMSA-N
XLogP2.74
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-(4-chloro-3-hydroxyphenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-hydroxyphenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-3-hydroxyphenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (CID 118132792) is 1-(4-chloro-3-hydroxyphenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-3-hydroxyphenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-3-hydroxyphenyl)-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)c(O)c2)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-hydroxyphenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is VRGBKAOBHQLMKI-QFYYESIMSA-N. The full InChI is InChI=1S/C18H16ClF2N3O4/c1-28-9-5-12(20)15(13(21)6-9)10-7-22-17(26)16(10)24-18(27)23-8-2-3-11(19)14(25)4-8/h2-6,10,16,25H,7H2,1H3,(H,22,26)(H2,23,24,27)/t10-,16-/m0/s1.
What are the key properties of 1-(4-chloro-3-hydroxyphenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-3-hydroxyphenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 411.79 g/mol, XLogP of 2.74, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-hydroxyphenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 118132792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).