1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea

C18H16F3N3O3 — CID 118132901

IUPAC1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)cc1F
InChIInChI=1S/C18H16F3N3O3/c1-27-15-7-13(20)11(6-14(15)21)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
InChIKeyRKAGODRBTIJXGF-LRDDRELGSA-N
MW379.34 g/mol
LogP2.52
Rot. Bonds4

About 1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea

1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 118132901) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID118132901
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)cc1F
InChIInChI=1S/C18H16F3N3O3/c1-27-15-7-13(20)11(6-14(15)21)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
InChIKeyRKAGODRBTIJXGF-LRDDRELGSA-N
XLogP2.52
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.52
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-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (CID 118132901) is 1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)cc1F.
What is the InChIKey of 1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is RKAGODRBTIJXGF-LRDDRELGSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-27-15-7-13(20)11(6-14(15)21)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-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 379.34 g/mol, XLogP of 2.52, 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-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 118132901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).