1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea

C21H25F3N4O — CID 86960180

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea
SMILESCN(C)Cc1cc(CNC(=O)NC2CCN(c3ccc(F)cc3F)C2)ccc1F
InChIInChI=1S/C21H25F3N4O/c1-27(2)12-15-9-14(3-5-18(15)23)11-25-21(29)26-17-7-8-28(13-17)20-6-4-16(22)10-19(20)24/h3-6,9-10,17H,7-8,11-13H2,1-2H3,(H2,25,26,29)
InChIKeyOLOBLIRPCDIVLB-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.24
Rot. Bonds6

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea (PubChem CID 86960180) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea
PubChem CID86960180
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea
SMILESCN(C)Cc1cc(CNC(=O)NC2CCN(c3ccc(F)cc3F)C2)ccc1F
InChIInChI=1S/C21H25F3N4O/c1-27(2)12-15-9-14(3-5-18(15)23)11-25-21(29)26-17-7-8-28(13-17)20-6-4-16(22)10-19(20)24/h3-6,9-10,17H,7-8,11-13H2,1-2H3,(H2,25,26,29)
InChIKeyOLOBLIRPCDIVLB-UHFFFAOYSA-N
XLogP3.24
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 71990212
1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea
CID 100859902
N-[(3S)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[methyl(propan-2-yl)amino]acetamide
CID 95348554
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111920760
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 109464033
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
CID 86896048
1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea
CID 86895952
N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111920607
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea
CID 86896057
3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111920834
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-5-fluoro-1-benzofuran-2-carboxamide
CID 86967753
5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 124682768

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea (CID 86960180) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea is CN(C)Cc1cc(CNC(=O)NC2CCN(c3ccc(F)cc3F)C2)ccc1F.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea?
The InChIKey is OLOBLIRPCDIVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-27(2)12-15-9-14(3-5-18(15)23)11-25-21(29)26-17-7-8-28(13-17)20-6-4-16(22)10-19(20)24/h3-6,9-10,17H,7-8,11-13H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea has a molecular weight of 406.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea is sourced from PubChem (CID 86960180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).