4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid

C19H17F2N3O5 — CID 122583028

IUPAC4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(C(=O)O)cc2)c(F)c1
InChIInChI=1S/C19H17F2N3O5/c1-29-11-6-13(20)15(14(21)7-11)12-8-22-17(25)16(12)24-19(28)23-10-4-2-9(3-5-10)18(26)27/h2-7,12,16H,8H2,1H3,(H,22,25)(H,26,27)(H2,23,24,28)/t12-,16-/m0/s1
InChIKeyQDBMRUXLODMBIQ-LRDDRELGSA-N
MW405.36 g/mol
LogP2.08
Rot. Bonds5

About 4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid

4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid (PubChem CID 122583028) has the molecular formula C19H17F2N3O5 and a molecular weight of 405.36 g/mol. Its IUPAC name is 4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid
PubChem CID122583028
Molecular FormulaC19H17F2N3O5
Molecular Weight405.36 g/mol
Exact Mass405.11
IUPAC Name4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(C(=O)O)cc2)c(F)c1
InChIInChI=1S/C19H17F2N3O5/c1-29-11-6-13(20)15(14(21)7-11)12-8-22-17(25)16(12)24-19(28)23-10-4-2-9(3-5-10)18(26)27/h2-7,12,16H,8H2,1H3,(H,22,25)(H,26,27)(H2,23,24,28)/t12-,16-/m0/s1
InChIKeyQDBMRUXLODMBIQ-LRDDRELGSA-N
XLogP2.08
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 122582962
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-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122583094
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 122583171
1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122583030
1-[(3S,4R)-4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582973
1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122583084
1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582977
1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122583121
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(methanesulfonamido)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 140776267
1-[(3R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 134255085

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid (CID 122583028) is 4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(C(=O)O)cc2)c(F)c1.
What is the InChIKey of 4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid?
The InChIKey is QDBMRUXLODMBIQ-LRDDRELGSA-N. The full InChI is InChI=1S/C19H17F2N3O5/c1-29-11-6-13(20)15(14(21)7-11)12-8-22-17(25)16(12)24-19(28)23-10-4-2-9(3-5-10)18(26)27/h2-7,12,16H,8H2,1H3,(H,22,25)(H,26,27)(H2,23,24,28)/t12-,16-/m0/s1.
What are the key properties of 4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid?
4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid has a molecular weight of 405.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 122583028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).