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

C18H13F3N4O2 — CID 122582965

IUPAC1-[(3S,4R)-4-(4-cyano-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESN#Cc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C18H13F3N4O2/c19-10-1-3-11(4-2-10)24-18(27)25-16-12(8-23-17(16)26)15-13(20)5-9(7-22)6-14(15)21/h1-6,12,16H,8H2,(H,23,26)(H2,24,25,27)/t12-,16-/m0/s1
InChIKeyXDWUCQWQZAOUBU-LRDDRELGSA-N
MW374.32 g/mol
LogP2.38
Rot. Bonds3

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

1-[(3S,4R)-4-(4-cyano-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 122582965) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-cyano-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(4-cyano-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID122582965
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Name1-[(3S,4R)-4-(4-cyano-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESN#Cc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C18H13F3N4O2/c19-10-1-3-11(4-2-10)24-18(27)25-16-12(8-23-17(16)26)15-13(20)5-9(7-22)6-14(15)21/h1-6,12,16H,8H2,(H,23,26)(H2,24,25,27)/t12-,16-/m0/s1
InChIKeyXDWUCQWQZAOUBU-LRDDRELGSA-N
XLogP2.38
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 52.38
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-(4-cyano-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(3S,4R)-4-(4-cyano-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (CID 122582965) is 1-[(3S,4R)-4-(4-cyano-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(4-cyano-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(4-cyano-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is N#Cc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-(4-cyano-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is XDWUCQWQZAOUBU-LRDDRELGSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c19-10-1-3-11(4-2-10)24-18(27)25-16-12(8-23-17(16)26)15-13(20)5-9(7-22)6-14(15)21/h1-6,12,16H,8H2,(H,23,26)(H2,24,25,27)/t12-,16-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(4-cyano-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
1-[(3S,4R)-4-(4-cyano-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 374.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(4-cyano-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 122582965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).