[5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea

C22H20ClFN4O4 — CID 11583426

IUPAC[5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea
SMILESN#CC1(C(=O)c2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)=O)CC1
InChIInChI=1S/C22H20ClFN4O4/c23-15-3-6-18(17(11-15)27-21(26)31)32-12-19(29)28-9-7-22(13-25,8-10-28)20(30)14-1-4-16(24)5-2-14/h1-6,11H,7-10,12H2,(H3,26,27,31)
InChIKeyZLWFCEBLYSQRRF-UHFFFAOYSA-N
MW458.88 g/mol
LogP3.36
Rot. Bonds6

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

[5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea (PubChem CID 11583426) has the molecular formula C22H20ClFN4O4 and a molecular weight of 458.88 g/mol. Its IUPAC name is [5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea.

Molecular Properties

Compound Name[5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea
PubChem CID11583426
Molecular FormulaC22H20ClFN4O4
Molecular Weight458.88 g/mol
Exact Mass458.12
IUPAC Name[5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea
SMILESN#CC1(C(=O)c2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)=O)CC1
InChIInChI=1S/C22H20ClFN4O4/c23-15-3-6-18(17(11-15)27-21(26)31)32-12-19(29)28-9-7-22(13-25,8-10-28)20(30)14-1-4-16(24)5-2-14/h1-6,11H,7-10,12H2,(H3,26,27,31)
InChIKeyZLWFCEBLYSQRRF-UHFFFAOYSA-N
XLogP3.36
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-[4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]urea
CID 11619284
[5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 159011466
ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate
CID 11691917
[3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium
CID 143249185
[2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium
CID 143249178
1-[2-[4-chloro-2-(2-cyanoacetyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 11518121
methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678117
[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium
CID 143249186
[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]urea
CID 11675741
2-[2-(carbamoylamino)-4-chlorophenoxy]acetamide
CID 141161863
1-[2-[4-chloro-2-(2-isocyanoacetyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 58678118
[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea
CID 59393976

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
The IUPAC name of [5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea (CID 11583426) is [5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea.
What is the SMILES notation for [5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
The canonical SMILES for [5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea is N#CC1(C(=O)c2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)=O)CC1.
What is the InChIKey of [5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
The InChIKey is ZLWFCEBLYSQRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O4/c23-15-3-6-18(17(11-15)27-21(26)31)32-12-19(29)28-9-7-22(13-25,8-10-28)20(30)14-1-4-16(24)5-2-14/h1-6,11H,7-10,12H2,(H3,26,27,31).
What are the key properties of [5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
[5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea has a molecular weight of 458.88 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea is sourced from PubChem (CID 11583426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).