4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide

C33H41FN4O2 — CID 175095188

IUPAC4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide
SMILESCC1CCN(c2cc(C(c3cccc(O)c3)N3C[C@@H](C)N(Cc4cccc(F)c4)C[C@@H]3C)ccc2C(N)=O)CC1
InChIInChI=1S/C33H41FN4O2/c1-22-12-14-36(15-13-22)31-18-27(10-11-30(31)33(35)40)32(26-7-5-9-29(39)17-26)38-20-23(2)37(19-24(38)3)21-25-6-4-8-28(34)16-25/h4-11,16-18,22-24,32,39H,12-15,19-21H2,1-3H3,(H2,35,40)/t23-,24+,32?/m1/s1
InChIKeyUXBXISRJXUIMHR-TYUOGRCYSA-N
MW544.72 g/mol
LogP5.55
Rot. Bonds7

About 4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide

4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide (PubChem CID 175095188) has the molecular formula C33H41FN4O2 and a molecular weight of 544.72 g/mol. Its IUPAC name is 4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide.

Molecular Properties

Compound Name4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide
PubChem CID175095188
Molecular FormulaC33H41FN4O2
Molecular Weight544.72 g/mol
Exact Mass544.32
IUPAC Name4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide
SMILESCC1CCN(c2cc(C(c3cccc(O)c3)N3C[C@@H](C)N(Cc4cccc(F)c4)C[C@@H]3C)ccc2C(N)=O)CC1
InChIInChI=1S/C33H41FN4O2/c1-22-12-14-36(15-13-22)31-18-27(10-11-30(31)33(35)40)32(26-7-5-9-29(39)17-26)38-20-23(2)37(19-24(38)3)21-25-6-4-8-28(34)16-25/h4-11,16-18,22-24,32,39H,12-15,19-21H2,1-3H3,(H2,35,40)/t23-,24+,32?/m1/s1
InChIKeyUXBXISRJXUIMHR-TYUOGRCYSA-N
XLogP5.55
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 159187189
(2R,5S)-1-[(3-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine
CID 73335061
1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone
CID 147218247
3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide
CID 159128336
1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid
CID 70904031
ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
CID 70904020
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
3-[[(2R,5S)-4-[(R)-[4-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 59639509
ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate
CID 70903889
3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol
CID 59891817

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide?
The IUPAC name of 4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide (CID 175095188) is 4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide.
What is the SMILES notation for 4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide?
The canonical SMILES for 4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide is CC1CCN(c2cc(C(c3cccc(O)c3)N3C[C@@H](C)N(Cc4cccc(F)c4)C[C@@H]3C)ccc2C(N)=O)CC1.
What is the InChIKey of 4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide?
The InChIKey is UXBXISRJXUIMHR-TYUOGRCYSA-N. The full InChI is InChI=1S/C33H41FN4O2/c1-22-12-14-36(15-13-22)31-18-27(10-11-30(31)33(35)40)32(26-7-5-9-29(39)17-26)38-20-23(2)37(19-24(38)3)21-25-6-4-8-28(34)16-25/h4-11,16-18,22-24,32,39H,12-15,19-21H2,1-3H3,(H2,35,40)/t23-,24+,32?/m1/s1.
What are the key properties of 4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide?
4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide has a molecular weight of 544.72 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide is sourced from PubChem (CID 175095188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).