[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea

C21H21ClFN3O3 — CID 11517303

IUPAC[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea
SMILESNC(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCC(=Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21ClFN3O3/c22-16-3-6-19(18(12-16)25-21(24)28)29-13-20(27)26-9-7-15(8-10-26)11-14-1-4-17(23)5-2-14/h1-6,11-12H,7-10,13H2,(H3,24,25,28)
InChIKeyVHQREGSPJQJTER-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.05
Rot. Bonds5

About [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea

[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea (PubChem CID 11517303) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea.

Molecular Properties

Compound Name[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea
PubChem CID11517303
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea
SMILESNC(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCC(=Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21ClFN3O3/c22-16-3-6-19(18(12-16)25-21(24)28)29-13-20(27)26-9-7-15(8-10-26)11-14-1-4-17(23)5-2-14/h1-6,11-12H,7-10,13H2,(H3,24,25,28)
InChIKeyVHQREGSPJQJTER-UHFFFAOYSA-N
XLogP4.05
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
The IUPAC name of [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea (CID 11517303) is [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea.
What is the SMILES notation for [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
The canonical SMILES for [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea is NC(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCC(=Cc2ccc(F)cc2)CC1.
What is the InChIKey of [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
The InChIKey is VHQREGSPJQJTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c22-16-3-6-19(18(12-16)25-21(24)28)29-13-20(27)26-9-7-15(8-10-26)11-14-1-4-17(23)5-2-14/h1-6,11-12H,7-10,13H2,(H3,24,25,28).
What are the key properties of [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea has a molecular weight of 417.87 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]urea is sourced from PubChem (CID 11517303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).