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

C24H29ClF2N4O3 — CID 11518865

IUPAC[5-chloro-2-[2-[4-[(dimethylamino)methyl]-4-[fluoro-(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea
SMILESCN(C)CC1(C(F)c2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)=O)CC1
InChIInChI=1S/C24H29ClF2N4O3/c1-30(2)15-24(22(27)16-3-6-18(26)7-4-16)9-11-31(12-10-24)21(32)14-34-20-8-5-17(25)13-19(20)29-23(28)33/h3-8,13,22H,9-12,14-15H2,1-2H3,(H3,28,29,33)
InChIKeyLZYUPXGETJSUEO-UHFFFAOYSA-N
MW494.97 g/mol
LogP4.23
Rot. Bonds8

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

[5-chloro-2-[2-[4-[(dimethylamino)methyl]-4-[fluoro-(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea (PubChem CID 11518865) has the molecular formula C24H29ClF2N4O3 and a molecular weight of 494.97 g/mol. Its IUPAC name is [5-chloro-2-[2-[4-[(dimethylamino)methyl]-4-[fluoro-(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea.

Molecular Properties

Compound Name[5-chloro-2-[2-[4-[(dimethylamino)methyl]-4-[fluoro-(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea
PubChem CID11518865
Molecular FormulaC24H29ClF2N4O3
Molecular Weight494.97 g/mol
Exact Mass494.19
IUPAC Name[5-chloro-2-[2-[4-[(dimethylamino)methyl]-4-[fluoro-(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea
SMILESCN(C)CC1(C(F)c2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)=O)CC1
InChIInChI=1S/C24H29ClF2N4O3/c1-30(2)15-24(22(27)16-3-6-18(26)7-4-16)9-11-31(12-10-24)21(32)14-34-20-8-5-17(25)13-19(20)29-23(28)33/h3-8,13,22H,9-12,14-15H2,1-2H3,(H3,28,29,33)
InChIKeyLZYUPXGETJSUEO-UHFFFAOYSA-N
XLogP4.23
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.97
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-[4-[(dimethylamino)methyl]-4-[fluoro-(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
The IUPAC name of [5-chloro-2-[2-[4-[(dimethylamino)methyl]-4-[fluoro-(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea (CID 11518865) is [5-chloro-2-[2-[4-[(dimethylamino)methyl]-4-[fluoro-(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea.
What is the SMILES notation for [5-chloro-2-[2-[4-[(dimethylamino)methyl]-4-[fluoro-(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
The canonical SMILES for [5-chloro-2-[2-[4-[(dimethylamino)methyl]-4-[fluoro-(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea is CN(C)CC1(C(F)c2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)=O)CC1.
What is the InChIKey of [5-chloro-2-[2-[4-[(dimethylamino)methyl]-4-[fluoro-(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
The InChIKey is LZYUPXGETJSUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF2N4O3/c1-30(2)15-24(22(27)16-3-6-18(26)7-4-16)9-11-31(12-10-24)21(32)14-34-20-8-5-17(25)13-19(20)29-23(28)33/h3-8,13,22H,9-12,14-15H2,1-2H3,(H3,28,29,33).
What are the key properties of [5-chloro-2-[2-[4-[(dimethylamino)methyl]-4-[fluoro-(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
[5-chloro-2-[2-[4-[(dimethylamino)methyl]-4-[fluoro-(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea has a molecular weight of 494.97 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-[4-[(dimethylamino)methyl]-4-[fluoro-(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea is sourced from PubChem (CID 11518865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).