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

C26H33Cl2FN4O3 — CID 70289145

IUPAC[4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(CCCCl)NC(N)=O
InChIInChI=1S/C26H33Cl2FN4O3/c1-17-14-33(18(2)13-32(17)15-19-5-8-21(29)9-6-19)25(34)16-36-24-10-7-20(28)12-22(24)23(4-3-11-27)31-26(30)35/h5-10,12,17-18,23H,3-4,11,13-16H2,1-2H3,(H3,30,31,35)/t17-,18+,23?/m0/s1
InChIKeyWVWKOJFEPJKKRX-BSKKSYLPSA-N
MW539.48 g/mol
LogP4.71
Rot. Bonds10

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

[4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea (PubChem CID 70289145) has the molecular formula C26H33Cl2FN4O3 and a molecular weight of 539.48 g/mol. Its IUPAC name is [4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea.

Molecular Properties

Compound Name[4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea
PubChem CID70289145
Molecular FormulaC26H33Cl2FN4O3
Molecular Weight539.48 g/mol
Exact Mass538.19
IUPAC Name[4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(CCCCl)NC(N)=O
InChIInChI=1S/C26H33Cl2FN4O3/c1-17-14-33(18(2)13-32(17)15-19-5-8-21(29)9-6-19)25(34)16-36-24-10-7-20(28)12-22(24)23(4-3-11-27)31-26(30)35/h5-10,12,17-18,23H,3-4,11,13-16H2,1-2H3,(H3,30,31,35)/t17-,18+,23?/m0/s1
InChIKeyWVWKOJFEPJKKRX-BSKKSYLPSA-N
XLogP4.71
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69104623
2-(2,4-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264813
2-(4-chloro-2-methylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264649
methyl 5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 69105188
2-(2-acetyl-4-chlorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54360579
N-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]propanamide
CID 54152989
1-[1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethyl]-3-ethyl-1-methylurea
CID 11466506
2-(2,5-difluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54543519
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 69297026
2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride
CID 172780078
[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl-ethylphosphinic acid
CID 10028813
2-[4-chloro-2-(2-hydroxyethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 23405841

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea?
The IUPAC name of [4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea (CID 70289145) is [4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea.
What is the SMILES notation for [4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea?
The canonical SMILES for [4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(CCCCl)NC(N)=O.
What is the InChIKey of [4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea?
The InChIKey is WVWKOJFEPJKKRX-BSKKSYLPSA-N. The full InChI is InChI=1S/C26H33Cl2FN4O3/c1-17-14-33(18(2)13-32(17)15-19-5-8-21(29)9-6-19)25(34)16-36-24-10-7-20(28)12-22(24)23(4-3-11-27)31-26(30)35/h5-10,12,17-18,23H,3-4,11,13-16H2,1-2H3,(H3,30,31,35)/t17-,18+,23?/m0/s1.
What are the key properties of [4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea?
[4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea has a molecular weight of 539.48 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea is sourced from PubChem (CID 70289145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).