[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea

C22H26ClFN4O3 — CID 11201738

IUPAC[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea
SMILESC[C@@H]1CN(C(=O)COc2ccc(Cl)cc2NC(N)=O)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C22H26ClFN4O3/c1-14-11-28(15(2)10-27(14)12-16-3-6-18(24)7-4-16)21(29)13-31-20-8-5-17(23)9-19(20)26-22(25)30/h3-9,14-15H,10-13H2,1-2H3,(H3,25,26,30)/t14-,15+/m1/s1
InChIKeyNIVZHDPWEOPUAK-CABCVRRESA-N
MW448.93 g/mol
LogP3.47
Rot. Bonds6

About [5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea

[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea (PubChem CID 11201738) has the molecular formula C22H26ClFN4O3 and a molecular weight of 448.93 g/mol. Its IUPAC name is [5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea.

Molecular Properties

Compound Name[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea
PubChem CID11201738
Molecular FormulaC22H26ClFN4O3
Molecular Weight448.93 g/mol
Exact Mass448.17
IUPAC Name[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea
SMILESC[C@@H]1CN(C(=O)COc2ccc(Cl)cc2NC(N)=O)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C22H26ClFN4O3/c1-14-11-28(15(2)10-27(14)12-16-3-6-18(24)7-4-16)21(29)13-31-20-8-5-17(23)9-19(20)26-22(25)30/h3-9,14-15H,10-13H2,1-2H3,(H3,25,26,30)/t14-,15+/m1/s1
InChIKeyNIVZHDPWEOPUAK-CABCVRRESA-N
XLogP3.47
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.47
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-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea?
The IUPAC name of [5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea (CID 11201738) is [5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea.
What is the SMILES notation for [5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea?
The canonical SMILES for [5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea is C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2NC(N)=O)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of [5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea?
The InChIKey is NIVZHDPWEOPUAK-CABCVRRESA-N. The full InChI is InChI=1S/C22H26ClFN4O3/c1-14-11-28(15(2)10-27(14)12-16-3-6-18(24)7-4-16)21(29)13-31-20-8-5-17(23)9-19(20)26-22(25)30/h3-9,14-15H,10-13H2,1-2H3,(H3,25,26,30)/t14-,15+/m1/s1.
What are the key properties of [5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea?
[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea has a molecular weight of 448.93 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea is sourced from PubChem (CID 11201738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).