1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

C17H21ClFN3O2 — CID 122570529

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESO=C(CNC(=O)N(Cc1c(F)cccc1Cl)C1CC1)N1CCCC1
InChIInChI=1S/C17H21ClFN3O2/c18-14-4-3-5-15(19)13(14)11-22(12-6-7-12)17(24)20-10-16(23)21-8-1-2-9-21/h3-5,12H,1-2,6-11H2,(H,20,24)
InChIKeyXBXSIMUYOSFMRX-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.78
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (PubChem CID 122570529) has the molecular formula C17H21ClFN3O2 and a molecular weight of 353.83 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
PubChem CID122570529
Molecular FormulaC17H21ClFN3O2
Molecular Weight353.83 g/mol
Exact Mass353.13
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESO=C(CNC(=O)N(Cc1c(F)cccc1Cl)C1CC1)N1CCCC1
InChIInChI=1S/C17H21ClFN3O2/c18-14-4-3-5-15(19)13(14)11-22(12-6-7-12)17(24)20-10-16(23)21-8-1-2-9-21/h3-5,12H,1-2,6-11H2,(H,20,24)
InChIKeyXBXSIMUYOSFMRX-UHFFFAOYSA-N
XLogP2.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide
CID 122568629
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea
CID 121494478
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea
CID 125445097
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-pyridin-3-yloxypropyl)urea
CID 121499125
3,6-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpyridine-2-carboxamide
CID 46533927
2-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylbutanamide
CID 62855039
3-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-methylpropanamide
CID 55104653
N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-3-fluorobenzamide
CID 78835530
(2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 126445534
4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide
CID 78829478
N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 31125148
cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid
CID 171912650

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (CID 122570529) is 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is O=C(CNC(=O)N(Cc1c(F)cccc1Cl)C1CC1)N1CCCC1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is XBXSIMUYOSFMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O2/c18-14-4-3-5-15(19)13(14)11-22(12-6-7-12)17(24)20-10-16(23)21-8-1-2-9-21/h3-5,12H,1-2,6-11H2,(H,20,24).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 353.83 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 122570529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).