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

C19H19FN4O2 — CID 90619148

IUPAC1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea
SMILESO=C(NCC1CCCN1c1nc2ccccc2o1)Nc1ccc(F)cc1
InChIInChI=1S/C19H19FN4O2/c20-13-7-9-14(10-8-13)22-18(25)21-12-15-4-3-11-24(15)19-23-16-5-1-2-6-17(16)26-19/h1-2,5-10,15H,3-4,11-12H2,(H2,21,22,25)
InChIKeyNNTHLZUWMRSQAA-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.76
Rot. Bonds4

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

1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea (PubChem CID 90619148) has the molecular formula C19H19FN4O2 and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea
PubChem CID90619148
Molecular FormulaC19H19FN4O2
Molecular Weight354.38 g/mol
Exact Mass354.15
IUPAC Name1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea
SMILESO=C(NCC1CCCN1c1nc2ccccc2o1)Nc1ccc(F)cc1
InChIInChI=1S/C19H19FN4O2/c20-13-7-9-14(10-8-13)22-18(25)21-12-15-4-3-11-24(15)19-23-16-5-1-2-6-17(16)26-19/h1-2,5-10,15H,3-4,11-12H2,(H2,21,22,25)
InChIKeyNNTHLZUWMRSQAA-UHFFFAOYSA-N
XLogP3.76
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylurea
CID 90619144
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-(2-fluorophenoxy)acetamide
CID 90618902
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-ethoxyacetamide
CID 90618857
(2R)-1-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 97427865
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide
CID 90619120
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 90618920
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide
CID 90618975
N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 99874520
N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 99874511
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 90618934
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide
CID 90619265

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea (CID 90619148) is 1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea is O=C(NCC1CCCN1c1nc2ccccc2o1)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea?
The InChIKey is NNTHLZUWMRSQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c20-13-7-9-14(10-8-13)22-18(25)21-12-15-4-3-11-24(15)19-23-16-5-1-2-6-17(16)26-19/h1-2,5-10,15H,3-4,11-12H2,(H2,21,22,25).
What are the key properties of 1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea?
1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea has a molecular weight of 354.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 90619148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).