1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea

C21H24FN3O3 — CID 46699945

IUPAC1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
SMILESCOc1cccc(C2CCCN2C(=O)CNC(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C21H24FN3O3/c1-28-18-5-2-4-16(12-18)19-6-3-11-25(19)20(26)14-24-21(27)23-13-15-7-9-17(22)10-8-15/h2,4-5,7-10,12,19H,3,6,11,13-14H2,1H3,(H2,23,24,27)
InChIKeyYGALBHPOUKZRCG-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.00
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea

1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea (PubChem CID 46699945) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
PubChem CID46699945
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
SMILESCOc1cccc(C2CCCN2C(=O)CNC(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C21H24FN3O3/c1-28-18-5-2-4-16(12-18)19-6-3-11-25(19)20(26)14-24-21(27)23-13-15-7-9-17(22)10-8-15/h2,4-5,7-10,12,19H,3,6,11,13-14H2,1H3,(H2,23,24,27)
InChIKeyYGALBHPOUKZRCG-UHFFFAOYSA-N
XLogP3.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 51325119
N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]butanamide
CID 136577876
2-(azetidin-3-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 64610151
N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 51318560
3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 46536557
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(prop-2-enylamino)ethanone
CID 79285595
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 50746973
4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 125120944
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
2-(2,3-dihydro-1H-inden-5-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 75866663
2-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 138994487

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea (CID 46699945) is 1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea is COc1cccc(C2CCCN2C(=O)CNC(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
The InChIKey is YGALBHPOUKZRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-28-18-5-2-4-16(12-18)19-6-3-11-25(19)20(26)14-24-21(27)23-13-15-7-9-17(22)10-8-15/h2,4-5,7-10,12,19H,3,6,11,13-14H2,1H3,(H2,23,24,27).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea has a molecular weight of 385.44 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 46699945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).