1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea

C20H22ClFN4O2 — CID 156824791

IUPAC1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)NCc3ccc(Cl)cc3)c(F)c2)CC1=O
InChIInChI=1S/C20H22ClFN4O2/c1-25-8-9-26(13-19(25)27)12-15-4-7-18(17(22)10-15)24-20(28)23-11-14-2-5-16(21)6-3-14/h2-7,10H,8-9,11-13H2,1H3,(H2,23,24,28)
InChIKeyAHSROFIRHVYCAX-UHFFFAOYSA-N
MW404.87 g/mol
LogP3.07
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea

1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea (PubChem CID 156824791) has the molecular formula C20H22ClFN4O2 and a molecular weight of 404.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea
PubChem CID156824791
Molecular FormulaC20H22ClFN4O2
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)NCc3ccc(Cl)cc3)c(F)c2)CC1=O
InChIInChI=1S/C20H22ClFN4O2/c1-25-8-9-26(13-19(25)27)12-15-4-7-18(17(22)10-15)24-20(28)23-11-14-2-5-16(21)6-3-14/h2-7,10H,8-9,11-13H2,1H3,(H2,23,24,28)
InChIKeyAHSROFIRHVYCAX-UHFFFAOYSA-N
XLogP3.07
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea (CID 156824791) is 1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea is CN1CCN(Cc2ccc(NC(=O)NCc3ccc(Cl)cc3)c(F)c2)CC1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea?
The InChIKey is AHSROFIRHVYCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2/c1-25-8-9-26(13-19(25)27)12-15-4-7-18(17(22)10-15)24-20(28)23-11-14-2-5-16(21)6-3-14/h2-7,10H,8-9,11-13H2,1H3,(H2,23,24,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea?
1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea has a molecular weight of 404.87 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 156824791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).