1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea

C18H22F3N3O3 — CID 102560664

IUPAC1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
SMILESO=C(Nc1cccn(CC(F)(F)F)c1=O)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C18H22F3N3O3/c19-18(20,21)10-24-8-3-4-12(15(24)25)22-16(26)23-13-11-5-9-27-14(11)17(13)6-1-2-7-17/h3-4,8,11,13-14H,1-2,5-7,9-10H2,(H2,22,23,26)
InChIKeyGYGHBWABXYSNGH-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.88
Rot. Bonds3

About 1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea

1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea (PubChem CID 102560664) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is 1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea.

Molecular Properties

Compound Name1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
PubChem CID102560664
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Name1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
SMILESO=C(Nc1cccn(CC(F)(F)F)c1=O)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C18H22F3N3O3/c19-18(20,21)10-24-8-3-4-12(15(24)25)22-16(26)23-13-11-5-9-27-14(11)17(13)6-1-2-7-17/h3-4,8,11,13-14H,1-2,5-7,9-10H2,(H2,22,23,26)
InChIKeyGYGHBWABXYSNGH-UHFFFAOYSA-N
XLogP2.88
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea with MolForge

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Related Compounds

1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 124740660
1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 129429117
1-(2-methylpyrazol-3-yl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
CID 124740069
1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
CID 99610384
1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
CID 124840716
1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 99850452
2-(4-hydroxyphenyl)-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]acetamide
CID 124733406
1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
CID 109396749
1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
CID 71909925
1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 97242798
1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109380484
4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401348

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
The IUPAC name of 1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea (CID 102560664) is 1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea.
What is the SMILES notation for 1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
The canonical SMILES for 1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea is O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1C2CCOC2C12CCCC2.
What is the InChIKey of 1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
The InChIKey is GYGHBWABXYSNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c19-18(20,21)10-24-8-3-4-12(15(24)25)22-16(26)23-13-11-5-9-27-14(11)17(13)6-1-2-7-17/h3-4,8,11,13-14H,1-2,5-7,9-10H2,(H2,22,23,26).
What are the key properties of 1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea has a molecular weight of 385.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea is sourced from PubChem (CID 102560664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).