1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea

C13H16ClF2N3O — CID 124608563

IUPAC1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
SMILESO=C(NCC(F)F)N[C@H]1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C13H16ClF2N3O/c14-9-2-1-3-11(6-9)19-5-4-10(8-19)18-13(20)17-7-12(15)16/h1-3,6,10,12H,4-5,7-8H2,(H2,17,18,20)/t10-/m0/s1
InChIKeyMCTUQYBEOQLXMB-JTQLQIEISA-N
MW303.74 g/mol
LogP2.48
Rot. Bonds4

About 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea

1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea (PubChem CID 124608563) has the molecular formula C13H16ClF2N3O and a molecular weight of 303.74 g/mol. Its IUPAC name is 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
PubChem CID124608563
Molecular FormulaC13H16ClF2N3O
Molecular Weight303.74 g/mol
Exact Mass303.09
IUPAC Name1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
SMILESO=C(NCC(F)F)N[C@H]1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C13H16ClF2N3O/c14-9-2-1-3-11(6-9)19-5-4-10(8-19)18-13(20)17-7-12(15)16/h1-3,6,10,12H,4-5,7-8H2,(H2,17,18,20)/t10-/m0/s1
InChIKeyMCTUQYBEOQLXMB-JTQLQIEISA-N
XLogP2.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
CID 124608564
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea
CID 124608464
N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119899530
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 96530358
N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-5-hydroxypentanamide
CID 97255932
(2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride
CID 119899554
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119149291
5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride
CID 120647736
N-[1-(3-fluorophenyl)pyrrolidin-3-yl]-2-methylpropanamide
CID 110478479
1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-(2-morpholin-4-ylpropyl)urea
CID 136520756
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 109463461

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea?
The IUPAC name of 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea (CID 124608563) is 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea.
What is the SMILES notation for 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea?
The canonical SMILES for 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea is O=C(NCC(F)F)N[C@H]1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea?
The InChIKey is MCTUQYBEOQLXMB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClF2N3O/c14-9-2-1-3-11(6-9)19-5-4-10(8-19)18-13(20)17-7-12(15)16/h1-3,6,10,12H,4-5,7-8H2,(H2,17,18,20)/t10-/m0/s1.
What are the key properties of 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea?
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea has a molecular weight of 303.74 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea is sourced from PubChem (CID 124608563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).