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

C21H24ClFN4O3 — CID 6324618

IUPAC[5-chloro-2-[2-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea
SMILESC[C@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
InChIInChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m0/s1
InChIKeyXQYASZNUFDVMFH-AWEZNQCLSA-N
MW434.90 g/mol
LogP3.08
Rot. Bonds6

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

[5-chloro-2-[2-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea (PubChem CID 6324618) has the molecular formula C21H24ClFN4O3 and a molecular weight of 434.90 g/mol. Its IUPAC name is [5-chloro-2-[2-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea.

Molecular Properties

Compound Name[5-chloro-2-[2-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea
PubChem CID6324618
Molecular FormulaC21H24ClFN4O3
Molecular Weight434.90 g/mol
Exact Mass434.15
IUPAC Name[5-chloro-2-[2-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea
SMILESC[C@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
InChIInChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m0/s1
InChIKeyXQYASZNUFDVMFH-AWEZNQCLSA-N
XLogP3.08
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.08
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)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea?
The IUPAC name of [5-chloro-2-[2-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea (CID 6324618) is [5-chloro-2-[2-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea.
What is the SMILES notation for [5-chloro-2-[2-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea?
The canonical SMILES for [5-chloro-2-[2-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea is C[C@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O.
What is the InChIKey of [5-chloro-2-[2-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea?
The InChIKey is XQYASZNUFDVMFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m0/s1.
What are the key properties of [5-chloro-2-[2-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea?
[5-chloro-2-[2-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea has a molecular weight of 434.90 g/mol, XLogP of 3.08, 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)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea is sourced from PubChem (CID 6324618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).