3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid

C24H28ClFN4O5 — CID 10118180

IUPAC3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1cc(Cl)ccc1NC(=O)NCCC(=O)O
InChIInChI=1S/C24H28ClFN4O5/c1-16-13-29(14-17-2-5-19(26)6-3-17)10-11-30(16)22(31)15-35-21-12-18(25)4-7-20(21)28-24(34)27-9-8-23(32)33/h2-7,12,16H,8-11,13-15H2,1H3,(H,32,33)(H2,27,28,34)
InChIKeyVMMQUVTZOMXZLU-UHFFFAOYSA-N
MW506.96 g/mol
LogP3.19
Rot. Bonds9

About 3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid

3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid (PubChem CID 10118180) has the molecular formula C24H28ClFN4O5 and a molecular weight of 506.96 g/mol. Its IUPAC name is 3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid
PubChem CID10118180
Molecular FormulaC24H28ClFN4O5
Molecular Weight506.96 g/mol
Exact Mass506.17
IUPAC Name3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1cc(Cl)ccc1NC(=O)NCCC(=O)O
InChIInChI=1S/C24H28ClFN4O5/c1-16-13-29(14-17-2-5-19(26)6-3-17)10-11-30(16)22(31)15-35-21-12-18(25)4-7-20(21)28-24(34)27-9-8-23(32)33/h2-7,12,16H,8-11,13-15H2,1H3,(H,32,33)(H2,27,28,34)
InChIKeyVMMQUVTZOMXZLU-UHFFFAOYSA-N
XLogP3.19
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.96
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865
2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 18768109
5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid
CID 11775459
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 22264287
2-(4-chloroanilino)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 22264535
methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate
CID 18768101
N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate
CID 176547764
2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
CID 10164006
[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268159
5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-N-methyl-5-oxopentanamide
CID 100634527
2-(2,5-difluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54543519

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid (CID 10118180) is 3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid is CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1cc(Cl)ccc1NC(=O)NCCC(=O)O.
What is the InChIKey of 3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid?
The InChIKey is VMMQUVTZOMXZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O5/c1-16-13-29(14-17-2-5-19(26)6-3-17)10-11-30(16)22(31)15-35-21-12-18(25)4-7-20(21)28-24(34)27-9-8-23(32)33/h2-7,12,16H,8-11,13-15H2,1H3,(H,32,33)(H2,27,28,34).
What are the key properties of 3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid?
3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid has a molecular weight of 506.96 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 10118180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).