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

C18H16F3N3O4 — CID 122583049

IUPAC1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)c(O)c2)c(F)c1
InChIInChI=1S/C18H16F3N3O4/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
InChIKeyHPGPTUHVUXQNIL-QFYYESIMSA-N
MW395.34 g/mol
LogP2.22
Rot. Bonds4

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

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea (PubChem CID 122583049) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea
PubChem CID122583049
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)c(O)c2)c(F)c1
InChIInChI=1S/C18H16F3N3O4/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
InChIKeyHPGPTUHVUXQNIL-QFYYESIMSA-N
XLogP2.22
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea?
The IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea (CID 122583049) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)c(O)c2)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea?
The InChIKey is HPGPTUHVUXQNIL-QFYYESIMSA-N. The full InChI is InChI=1S/C18H16F3N3O4/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-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea?
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea has a molecular weight of 395.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea is sourced from PubChem (CID 122583049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).