1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea

C28H38ClFN4O2 — CID 69472267

IUPAC1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)CC(CN(C(N)=O)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C28H38ClFN4O2/c1-19-16-33(20(2)15-32(19)17-21-6-12-25(30)13-7-21)26(35)14-23(22-8-10-24(29)11-9-22)18-34(27(31)36)28(3,4)5/h6-13,19-20,23H,14-18H2,1-5H3,(H2,31,36)/t19-,20+,23?/m0/s1
InChIKeyHSJFXQUSSKJBKW-RCCQNZRSSA-N
MW517.09 g/mol
LogP5.25
Rot. Bonds7

About 1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea

1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea (PubChem CID 69472267) has the molecular formula C28H38ClFN4O2 and a molecular weight of 517.09 g/mol. Its IUPAC name is 1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea.

Molecular Properties

Compound Name1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea
PubChem CID69472267
Molecular FormulaC28H38ClFN4O2
Molecular Weight517.09 g/mol
Exact Mass516.27
IUPAC Name1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)CC(CN(C(N)=O)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C28H38ClFN4O2/c1-19-16-33(20(2)15-32(19)17-21-6-12-25(30)13-7-21)26(35)14-23(22-8-10-24(29)11-9-22)18-34(27(31)36)28(3,4)5/h6-13,19-20,23H,14-18H2,1-5H3,(H2,31,36)/t19-,20+,23?/m0/s1
InChIKeyHSJFXQUSSKJBKW-RCCQNZRSSA-N
XLogP5.25
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.09
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea
CID 69296744
N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide
CID 54345971
1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea
CID 22980307
2-[4-(4-chlorobenzoyl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264771
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 69297026
2-(2,5-difluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54543519
2-(3,5-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264363
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
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
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone
CID 69297098
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 141088327

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea?
The IUPAC name of 1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea (CID 69472267) is 1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea.
What is the SMILES notation for 1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea?
The canonical SMILES for 1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)CC(CN(C(N)=O)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea?
The InChIKey is HSJFXQUSSKJBKW-RCCQNZRSSA-N. The full InChI is InChI=1S/C28H38ClFN4O2/c1-19-16-33(20(2)15-32(19)17-21-6-12-25(30)13-7-21)26(35)14-23(22-8-10-24(29)11-9-22)18-34(27(31)36)28(3,4)5/h6-13,19-20,23H,14-18H2,1-5H3,(H2,31,36)/t19-,20+,23?/m0/s1.
What are the key properties of 1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea?
1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea has a molecular weight of 517.09 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea is sourced from PubChem (CID 69472267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).