1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

C21H24FN3O4 — CID 7547252

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc(CCNC(=O)N[C@H]2CC(=O)N(c3cccc(F)c3)C2)cc1OC
InChIInChI=1S/C21H24FN3O4/c1-28-18-7-6-14(10-19(18)29-2)8-9-23-21(27)24-16-12-20(26)25(13-16)17-5-3-4-15(22)11-17/h3-7,10-11,16H,8-9,12-13H2,1-2H3,(H2,23,24,27)/t16-/m0/s1
InChIKeyIOGODFWEJVIQDC-INIZCTEOSA-N
MW401.44 g/mol
LogP2.49
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7547252) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7547252
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc(CCNC(=O)N[C@H]2CC(=O)N(c3cccc(F)c3)C2)cc1OC
InChIInChI=1S/C21H24FN3O4/c1-28-18-7-6-14(10-19(18)29-2)8-9-23-21(27)24-16-12-20(26)25(13-16)17-5-3-4-15(22)11-17/h3-7,10-11,16H,8-9,12-13H2,1-2H3,(H2,23,24,27)/t16-/m0/s1
InChIKeyIOGODFWEJVIQDC-INIZCTEOSA-N
XLogP2.49
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544271
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 18572772
1-(3,4-dimethoxyphenyl)-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547448
N-[2-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]acetamide
CID 18564403
1-ethyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546969
1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyphenyl)urea
CID 7215573
1-benzyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547224
N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 16822262
1-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 7215734
1-(2,5-dimethoxyphenyl)-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547452
3-(3,4-dimethoxyphenyl)-N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 71962645
1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxy-5-methylphenyl)urea
CID 7215628

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (CID 7547252) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is COc1ccc(CCNC(=O)N[C@H]2CC(=O)N(c3cccc(F)c3)C2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is IOGODFWEJVIQDC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-28-18-7-6-14(10-19(18)29-2)8-9-23-21(27)24-16-12-20(26)25(13-16)17-5-3-4-15(22)11-17/h3-7,10-11,16H,8-9,12-13H2,1-2H3,(H2,23,24,27)/t16-/m0/s1.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 401.44 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7547252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).