3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide

C34H36FN3O2 — CID 159128336

IUPAC3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide
SMILESC[C@@H]1CN([C@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)[C@@H](C)CN1Cc1ccccc1
InChIInChI=1S/C34H36FN3O2/c1-24-22-38(25(2)21-37(24)23-26-10-5-4-6-11-26)33(28-13-8-17-32(39)19-28)27-12-7-14-29(18-27)34(40)36(3)31-16-9-15-30(35)20-31/h4-20,24-25,33,39H,21-23H2,1-3H3/t24-,25+,33+/m1/s1
InChIKeyKGOFNGNJXMYRDN-SQJKUQPUSA-N
MW537.68 g/mol
LogP6.49
Rot. Bonds7

About 3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide

3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide (PubChem CID 159128336) has the molecular formula C34H36FN3O2 and a molecular weight of 537.68 g/mol. Its IUPAC name is 3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide
PubChem CID159128336
Molecular FormulaC34H36FN3O2
Molecular Weight537.68 g/mol
Exact Mass537.28
IUPAC Name3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide
SMILESC[C@@H]1CN([C@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)[C@@H](C)CN1Cc1ccccc1
InChIInChI=1S/C34H36FN3O2/c1-24-22-38(25(2)21-37(24)23-26-10-5-4-6-11-26)33(28-13-8-17-32(39)19-28)27-12-7-14-29(18-27)34(40)36(3)31-16-9-15-30(35)20-31/h4-20,24-25,33,39H,21-23H2,1-3H3/t24-,25+,33+/m1/s1
InChIKeyKGOFNGNJXMYRDN-SQJKUQPUSA-N
XLogP6.49
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide
CID 10255673
N,N-diethyl-4-[(R)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 10278822
1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone
CID 147218247
N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 21025822
[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate
CID 67729090
[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate
CID 22865168
3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide
CID 67729094
3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide
CID 21480426
1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid
CID 70904031
1-[4-[(S)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 159187189
N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 69099841
3-[[(2R,5S)-4-[(R)-[4-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 59639509

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide?
The IUPAC name of 3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide (CID 159128336) is 3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide.
What is the SMILES notation for 3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide?
The canonical SMILES for 3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide is C[C@@H]1CN([C@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)[C@@H](C)CN1Cc1ccccc1.
What is the InChIKey of 3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide?
The InChIKey is KGOFNGNJXMYRDN-SQJKUQPUSA-N. The full InChI is InChI=1S/C34H36FN3O2/c1-24-22-38(25(2)21-37(24)23-26-10-5-4-6-11-26)33(28-13-8-17-32(39)19-28)27-12-7-14-29(18-27)34(40)36(3)31-16-9-15-30(35)20-31/h4-20,24-25,33,39H,21-23H2,1-3H3/t24-,25+,33+/m1/s1.
What are the key properties of 3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide?
3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide has a molecular weight of 537.68 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide is sourced from PubChem (CID 159128336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).