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

C29H32ClFN4O3 — CID 154315567

IUPAC1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea
SMILESCc1ccc(N(C(N)=O)c2cc(Cl)ccc2OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C29H32ClFN4O3/c1-19-4-11-25(12-5-19)35(29(32)37)26-14-23(30)8-13-27(26)38-18-28(36)34-16-20(2)33(15-21(34)3)17-22-6-9-24(31)10-7-22/h4-14,20-21H,15-18H2,1-3H3,(H2,32,37)/t20-,21+/m1/s1
InChIKeyJUBXZAZGBNMUHM-RTWAWAEBSA-N
MW539.05 g/mol
LogP5.50
Rot. Bonds7

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

1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea (PubChem CID 154315567) has the molecular formula C29H32ClFN4O3 and a molecular weight of 539.05 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea
PubChem CID154315567
Molecular FormulaC29H32ClFN4O3
Molecular Weight539.05 g/mol
Exact Mass538.21
IUPAC Name1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea
SMILESCc1ccc(N(C(N)=O)c2cc(Cl)ccc2OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C29H32ClFN4O3/c1-19-4-11-25(12-5-19)35(29(32)37)26-14-23(30)8-13-27(26)38-18-28(36)34-16-20(2)33(15-21(34)3)17-22-6-9-24(31)10-7-22/h4-14,20-21H,15-18H2,1-3H3,(H2,32,37)/t20-,21+/m1/s1
InChIKeyJUBXZAZGBNMUHM-RTWAWAEBSA-N
XLogP5.50
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.05
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea?
The IUPAC name of 1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea (CID 154315567) is 1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea.
What is the SMILES notation for 1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea?
The canonical SMILES for 1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea is Cc1ccc(N(C(N)=O)c2cc(Cl)ccc2OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)cc1.
What is the InChIKey of 1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea?
The InChIKey is JUBXZAZGBNMUHM-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H32ClFN4O3/c1-19-4-11-25(12-5-19)35(29(32)37)26-14-23(30)8-13-27(26)38-18-28(36)34-16-20(2)33(15-21(34)3)17-22-6-9-24(31)10-7-22/h4-14,20-21H,15-18H2,1-3H3,(H2,32,37)/t20-,21+/m1/s1.
What are the key properties of 1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea?
1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea has a molecular weight of 539.05 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea is sourced from PubChem (CID 154315567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).