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

C18H15F4N3O3 — CID 122582993

IUPAC1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3,4-difluorophenyl)urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C18H15F4N3O3/c1-28-9-5-13(21)15(14(22)6-9)10-7-23-17(26)16(10)25-18(27)24-8-2-3-11(19)12(20)4-8/h2-6,10,16H,7H2,1H3,(H,23,26)(H2,24,25,27)/t10-,16-/m0/s1
InChIKeyUHZNFPNDZKAXNZ-QFYYESIMSA-N
MW397.33 g/mol
LogP2.66
Rot. Bonds4

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

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3,4-difluorophenyl)urea (PubChem CID 122582993) has the molecular formula C18H15F4N3O3 and a molecular weight of 397.33 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3,4-difluorophenyl)urea
PubChem CID122582993
Molecular FormulaC18H15F4N3O3
Molecular Weight397.33 g/mol
Exact Mass397.10
IUPAC Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3,4-difluorophenyl)urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C18H15F4N3O3/c1-28-9-5-13(21)15(14(22)6-9)10-7-23-17(26)16(10)25-18(27)24-8-2-3-11(19)12(20)4-8/h2-6,10,16H,7H2,1H3,(H,23,26)(H2,24,25,27)/t10-,16-/m0/s1
InChIKeyUHZNFPNDZKAXNZ-QFYYESIMSA-N
XLogP2.66
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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-(3,4-difluorophenyl)urea?
The IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3,4-difluorophenyl)urea (CID 122582993) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3,4-difluorophenyl)urea is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)c(F)c2)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3,4-difluorophenyl)urea?
The InChIKey is UHZNFPNDZKAXNZ-QFYYESIMSA-N. The full InChI is InChI=1S/C18H15F4N3O3/c1-28-9-5-13(21)15(14(22)6-9)10-7-23-17(26)16(10)25-18(27)24-8-2-3-11(19)12(20)4-8/h2-6,10,16H,7H2,1H3,(H,23,26)(H2,24,25,27)/t10-,16-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3,4-difluorophenyl)urea?
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3,4-difluorophenyl)urea has a molecular weight of 397.33 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 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-(3,4-difluorophenyl)urea is sourced from PubChem (CID 122582993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).