1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea

C18H17F3N4O2 — CID 122583084

IUPAC1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESCNc1cc(F)c(C2CNC(=O)C2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C18H17F3N4O2/c1-22-11-6-13(20)15(14(21)7-11)12-8-23-17(26)16(12)25-18(27)24-10-4-2-9(19)3-5-10/h2-7,12,16,22H,8H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyYRRNUSWUBFQPED-UHFFFAOYSA-N
MW378.35 g/mol
LogP2.55
Rot. Bonds4

About 1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea

1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 122583084) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID122583084
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESCNc1cc(F)c(C2CNC(=O)C2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C18H17F3N4O2/c1-22-11-6-13(20)15(14(21)7-11)12-8-23-17(26)16(12)25-18(27)24-10-4-2-9(19)3-5-10/h2-7,12,16,22H,8H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyYRRNUSWUBFQPED-UHFFFAOYSA-N
XLogP2.55
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582977
1-[(3R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 126669211
1-[(4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132943
1-[(3S,4R)-4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582973
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 122582962
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 122583171
4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid
CID 122583028
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122583094
1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122583030
1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea
CID 122583025
1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582892
1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122583121

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (CID 122583084) is 1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is CNc1cc(F)c(C2CNC(=O)C2NC(=O)Nc2ccc(F)cc2)c(F)c1.
What is the InChIKey of 1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is YRRNUSWUBFQPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-22-11-6-13(20)15(14(21)7-11)12-8-23-17(26)16(12)25-18(27)24-10-4-2-9(19)3-5-10/h2-7,12,16,22H,8H2,1H3,(H,23,26)(H2,24,25,27).
What are the key properties of 1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 378.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 122583084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).