1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C20H20F3N3O5 — CID 41128756

IUPAC1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1ccc(N2C[C@@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2=O)cc1OC
InChIInChI=1S/C20H20F3N3O5/c1-29-16-8-5-14(10-17(16)30-2)26-11-13(9-18(26)27)25-19(28)24-12-3-6-15(7-4-12)31-20(21,22)23/h3-8,10,13H,9,11H2,1-2H3,(H2,24,25,28)/t13-/m0/s1
InChIKeyWDVGDMDKGKHXNR-ZDUSSCGKSA-N
MW439.39 g/mol
LogP3.53
Rot. Bonds6

About 1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 41128756) has the molecular formula C20H20F3N3O5 and a molecular weight of 439.39 g/mol. Its IUPAC name is 1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID41128756
Molecular FormulaC20H20F3N3O5
Molecular Weight439.39 g/mol
Exact Mass439.14
IUPAC Name1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1ccc(N2C[C@@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2=O)cc1OC
InChIInChI=1S/C20H20F3N3O5/c1-29-16-8-5-14(10-17(16)30-2)26-11-13(9-18(26)27)25-19(28)24-12-3-6-15(7-4-12)31-20(21,22)23/h3-8,10,13H,9,11H2,1-2H3,(H2,24,25,28)/t13-/m0/s1
InChIKeyWDVGDMDKGKHXNR-ZDUSSCGKSA-N
XLogP3.53
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 7244456
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 43970689
N-[4-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7244467
1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7552490
1-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 7513471
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7552537
1-(2,5-dimethoxyphenyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7552547
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 18564184
N-[3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7552572
1-(3,4-dimethoxyphenyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564233
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244464
1-(3,4-dimethoxyphenyl)-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547448

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 41128756) is 1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea is COc1ccc(N2C[C@@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2=O)cc1OC.
What is the InChIKey of 1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is WDVGDMDKGKHXNR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20F3N3O5/c1-29-16-8-5-14(10-17(16)30-2)26-11-13(9-18(26)27)25-19(28)24-12-3-6-15(7-4-12)31-20(21,22)23/h3-8,10,13H,9,11H2,1-2H3,(H2,24,25,28)/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 439.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 41128756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).