3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea

C18H26ClFN4O2 — CID 91807966

IUPAC3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea
SMILESC[C@@H](CCC(=O)N1CCNCC1)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C18H26ClFN4O2/c1-13(6-7-16(25)24-10-8-21-9-11-24)23(2)18(26)22-12-14-4-3-5-15(20)17(14)19/h3-5,13,21H,6-12H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyUBAUCHPUTZFYKB-ZDUSSCGKSA-N
MW384.88 g/mol
LogP2.22
Rot. Bonds6

About 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea

3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea (PubChem CID 91807966) has the molecular formula C18H26ClFN4O2 and a molecular weight of 384.88 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea
PubChem CID91807966
Molecular FormulaC18H26ClFN4O2
Molecular Weight384.88 g/mol
Exact Mass384.17
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea
SMILESC[C@@H](CCC(=O)N1CCNCC1)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C18H26ClFN4O2/c1-13(6-7-16(25)24-10-8-21-9-11-24)23(2)18(26)22-12-14-4-3-5-15(20)17(14)19/h3-5,13,21H,6-12H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyUBAUCHPUTZFYKB-ZDUSSCGKSA-N
XLogP2.22
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea (CID 91807966) is 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea is C[C@@H](CCC(=O)N1CCNCC1)N(C)C(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea?
The InChIKey is UBAUCHPUTZFYKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26ClFN4O2/c1-13(6-7-16(25)24-10-8-21-9-11-24)23(2)18(26)22-12-14-4-3-5-15(20)17(14)19/h3-5,13,21H,6-12H2,1-2H3,(H,22,26)/t13-/m0/s1.
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea?
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea has a molecular weight of 384.88 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea is sourced from PubChem (CID 91807966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).