3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea

C20H22F3N3O — CID 166234224

IUPAC3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea
SMILESCN(CCc1ccccc1F)C(=O)NC1CCN(c2c(F)cccc2F)C1
InChIInChI=1S/C20H22F3N3O/c1-25(11-9-14-5-2-3-6-16(14)21)20(27)24-15-10-12-26(13-15)19-17(22)7-4-8-18(19)23/h2-8,15H,9-13H2,1H3,(H,24,27)
InChIKeyODRQHYKIUFSZDQ-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.57
Rot. Bonds5

About 3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea

3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea (PubChem CID 166234224) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is 3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea
PubChem CID166234224
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea
SMILESCN(CCc1ccccc1F)C(=O)NC1CCN(c2c(F)cccc2F)C1
InChIInChI=1S/C20H22F3N3O/c1-25(11-9-14-5-2-3-6-16(14)21)20(27)24-15-10-12-26(13-15)19-17(22)7-4-8-18(19)23/h2-8,15H,9-13H2,1H3,(H,24,27)
InChIKeyODRQHYKIUFSZDQ-UHFFFAOYSA-N
XLogP3.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]propanamide;dihydrochloride
CID 119899434
3-[1-(4-cyanophenyl)piperidin-4-yl]-1-methyl-1-(2-naphthalen-1-ylethyl)urea
CID 86880975
4-[[methyl(2-naphthalen-1-ylethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024923
2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid
CID 113402378
2-amino-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(4-methylphenyl)acetamide
CID 120670573
tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764
N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 97055401
(2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
CID 126825382
4-amino-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-methoxybutanamide
CID 120597461
1-[(2-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-1-methylurea
CID 47238706
1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 100643274
2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110045271

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea?
The IUPAC name of 3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea (CID 166234224) is 3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea.
What is the SMILES notation for 3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea?
The canonical SMILES for 3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea is CN(CCc1ccccc1F)C(=O)NC1CCN(c2c(F)cccc2F)C1.
What is the InChIKey of 3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea?
The InChIKey is ODRQHYKIUFSZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-25(11-9-14-5-2-3-6-16(14)21)20(27)24-15-10-12-26(13-15)19-17(22)7-4-8-18(19)23/h2-8,15H,9-13H2,1H3,(H,24,27).
What are the key properties of 3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea?
3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea has a molecular weight of 377.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea is sourced from PubChem (CID 166234224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).