1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone

C114H131ClN8O7 — CID 158485143

IUPAC1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(c2ccccc2)N2C[C@@H](C)N(Cc3cccc(Cl)c3)C[C@@H]2C)cc1.CC(=O)c1cccc([C@H](c2cccc(C)c2)N2C[C@@H](C)N(Cc3ccc(O)cc3)C[C@@H]2C)c1.CC(=O)c1cccc([C@H](c2ccccc2)N2C[C@@H](C)N(Cc3ccc(O)cc3)C[C@@H]2C)c1.COc1ccc(CN2C[C@H](C)N([C@@H](c3ccccc3)c3ccc(C(C)=O)cc3)C[C@H]2C)cc1
InChIInChI=1S/2C29H34N2O2.C28H31ClN2O.C28H32N2O2/c1-20-7-5-9-26(15-20)29(27-10-6-8-25(16-27)23(4)32)31-18-21(2)30(17-22(31)3)19-24-11-13-28(33)14-12-24;1-21-19-31(22(2)18-30(21)20-24-10-16-28(33-4)17-11-24)29(26-8-6-5-7-9-26)27-14-12-25(13-15-27)23(3)32;1-20-18-31(21(2)17-30(20)19-23-8-7-11-27(29)16-23)28(25-9-5-4-6-10-25)26-14-12-24(13-15-26)22(3)32;1-20-18-30(21(2)17-29(20)19-23-12-14-27(32)15-13-23)28(24-8-5-4-6-9-24)26-11-7-10-25(16-26)22(3)31/h5-16,21-22,29,33H,17-19H2,1-4H3;5-17,21-22,29H,18-20H2,1-4H3;4-16,20-21,28H,17-19H2,1-3H3;4-16,20-21,28,32H,17-19H2,1-3H3/t2*21-,22+,29+;20-,21+,28?;20-,21+,28+/m1111/s1
InChIKeyHHZUBLPPOMMDRU-HTKCQALRSA-N
MW1760.80 g/mol
LogP22.68
Rot. Bonds25

About 1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone

1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone (PubChem CID 158485143) has the molecular formula C114H131ClN8O7 and a molecular weight of 1760.80 g/mol. Its IUPAC name is 1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
PubChem CID158485143
Molecular FormulaC114H131ClN8O7
Molecular Weight1760.80 g/mol
Exact Mass1758.98
IUPAC Name1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(c2ccccc2)N2C[C@@H](C)N(Cc3cccc(Cl)c3)C[C@@H]2C)cc1.CC(=O)c1cccc([C@H](c2cccc(C)c2)N2C[C@@H](C)N(Cc3ccc(O)cc3)C[C@@H]2C)c1.CC(=O)c1cccc([C@H](c2ccccc2)N2C[C@@H](C)N(Cc3ccc(O)cc3)C[C@@H]2C)c1.COc1ccc(CN2C[C@H](C)N([C@@H](c3ccccc3)c3ccc(C(C)=O)cc3)C[C@H]2C)cc1
InChIInChI=1S/2C29H34N2O2.C28H31ClN2O.C28H32N2O2/c1-20-7-5-9-26(15-20)29(27-10-6-8-25(16-27)23(4)32)31-18-21(2)30(17-22(31)3)19-24-11-13-28(33)14-12-24;1-21-19-31(22(2)18-30(21)20-24-10-16-28(33-4)17-11-24)29(26-8-6-5-7-9-26)27-14-12-25(13-15-27)23(3)32;1-20-18-31(21(2)17-30(20)19-23-8-7-11-27(29)16-23)28(25-9-5-4-6-10-25)26-14-12-24(13-15-26)22(3)32;1-20-18-30(21(2)17-29(20)19-23-12-14-27(32)15-13-23)28(24-8-5-4-6-9-24)26-11-7-10-25(16-26)22(3)31/h5-16,21-22,29,33H,17-19H2,1-4H3;5-17,21-22,29H,18-20H2,1-4H3;4-16,20-21,28H,17-19H2,1-3H3;4-16,20-21,28,32H,17-19H2,1-3H3/t2*21-,22+,29+;20-,21+,28?;20-,21+,28+/m1111/s1
InChIKeyHHZUBLPPOMMDRU-HTKCQALRSA-N
XLogP22.68
TPSA143.89 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001760.80
LogP ≤ 522.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone
CID 147218247
1-[4-[(S)-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 58619544
1-[4-[(S)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 159187189
4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10720177
[3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate
CID 58619567
4-[[4-[3-[(R)-(3-hydroxyphenyl)-[(2S,5R)-4-[(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid
CID 58815853
3-[[(2R,5S)-4-[(R)-[4-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 59639509
methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 59945636
4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide;4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 160571913
2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 69100168
N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 69099841
N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 21025822

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone (CID 158485143) is 1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone is CC(=O)c1ccc(C(c2ccccc2)N2C[C@@H](C)N(Cc3cccc(Cl)c3)C[C@@H]2C)cc1.CC(=O)c1cccc([C@H](c2cccc(C)c2)N2C[C@@H](C)N(Cc3ccc(O)cc3)C[C@@H]2C)c1.CC(=O)c1cccc([C@H](c2ccccc2)N2C[C@@H](C)N(Cc3ccc(O)cc3)C[C@@H]2C)c1.COc1ccc(CN2C[C@H](C)N([C@@H](c3ccccc3)c3ccc(C(C)=O)cc3)C[C@H]2C)cc1.
What is the InChIKey of 1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone?
The InChIKey is HHZUBLPPOMMDRU-HTKCQALRSA-N. The full InChI is InChI=1S/2C29H34N2O2.C28H31ClN2O.C28H32N2O2/c1-20-7-5-9-26(15-20)29(27-10-6-8-25(16-27)23(4)32)31-18-21(2)30(17-22(31)3)19-24-11-13-28(33)14-12-24;1-21-19-31(22(2)18-30(21)20-24-10-16-28(33-4)17-11-24)29(26-8-6-5-7-9-26)27-14-12-25(13-15-27)23(3)32;1-20-18-31(21(2)17-30(20)19-23-8-7-11-27(29)16-23)28(25-9-5-4-6-10-25)26-14-12-24(13-15-26)22(3)32;1-20-18-30(21(2)17-29(20)19-23-12-14-27(32)15-13-23)28(24-8-5-4-6-9-24)26-11-7-10-25(16-26)22(3)31/h5-16,21-22,29,33H,17-19H2,1-4H3;5-17,21-22,29H,18-20H2,1-4H3;4-16,20-21,28H,17-19H2,1-3H3;4-16,20-21,28,32H,17-19H2,1-3H3/t2*21-,22+,29+;20-,21+,28?;20-,21+,28+/m1111/s1.
What are the key properties of 1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone?
1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone has a molecular weight of 1760.80 g/mol, XLogP of 22.68, 25 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(S)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethanone;1-[3-[(S)-[(2S,5R)-4-[(4-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone;1-[4-[(S)-[(2S,5R)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone is sourced from PubChem (CID 158485143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).