1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea

C26H34ClFN4O2 — CID 22980307

IUPAC1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC(CC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C)c1ccc(Cl)cc1
InChIInChI=1S/C26H34ClFN4O2/c1-17(2)29-26(34)30-24(21-7-9-22(27)10-8-21)13-25(33)32-15-18(3)31(14-19(32)4)16-20-5-11-23(28)12-6-20/h5-12,17-19,24H,13-16H2,1-4H3,(H2,29,30,34)/t18-,19+,24?/m0/s1
InChIKeyJIKKTKWHOBDKQH-ZJWBFHOUSA-N
MW489.04 g/mol
LogP4.74
Rot. Bonds7

About 1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea

1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea (PubChem CID 22980307) has the molecular formula C26H34ClFN4O2 and a molecular weight of 489.04 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea
PubChem CID22980307
Molecular FormulaC26H34ClFN4O2
Molecular Weight489.04 g/mol
Exact Mass488.24
IUPAC Name1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC(CC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C)c1ccc(Cl)cc1
InChIInChI=1S/C26H34ClFN4O2/c1-17(2)29-26(34)30-24(21-7-9-22(27)10-8-21)13-25(33)32-15-18(3)31(14-19(32)4)16-20-5-11-23(28)12-6-20/h5-12,17-19,24H,13-16H2,1-4H3,(H2,29,30,34)/t18-,19+,24?/m0/s1
InChIKeyJIKKTKWHOBDKQH-ZJWBFHOUSA-N
XLogP4.74
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide
CID 54345971
[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea
CID 69296744
1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea
CID 69472267
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-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone
CID 22264908
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
N-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]propanamide
CID 54152989

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea?
The IUPAC name of 1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea (CID 22980307) is 1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea is CC(C)NC(=O)NC(CC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea?
The InChIKey is JIKKTKWHOBDKQH-ZJWBFHOUSA-N. The full InChI is InChI=1S/C26H34ClFN4O2/c1-17(2)29-26(34)30-24(21-7-9-22(27)10-8-21)13-25(33)32-15-18(3)31(14-19(32)4)16-20-5-11-23(28)12-6-20/h5-12,17-19,24H,13-16H2,1-4H3,(H2,29,30,34)/t18-,19+,24?/m0/s1.
What are the key properties of 1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea?
1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea has a molecular weight of 489.04 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea is sourced from PubChem (CID 22980307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).