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

C31H38FN3O2 — CID 10278823

IUPACN,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(O)c2)N2C[C@@H](C)N(Cc3ccccc3F)C[C@@H]2C)cc1
InChIInChI=1S/C31H38FN3O2/c1-5-33(6-2)31(37)25-16-14-24(15-17-25)30(26-11-9-12-28(36)18-26)35-20-22(3)34(19-23(35)4)21-27-10-7-8-13-29(27)32/h7-18,22-23,30,36H,5-6,19-21H2,1-4H3/t22-,23+,30-/m1/s1
InChIKeyZRFFVKFUJQHPCN-DUELTEGESA-N
MW503.66 g/mol
LogP5.70
Rot. Bonds8

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

N,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide (PubChem CID 10278823) has the molecular formula C31H38FN3O2 and a molecular weight of 503.66 g/mol. Its IUPAC name is N,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
PubChem CID10278823
Molecular FormulaC31H38FN3O2
Molecular Weight503.66 g/mol
Exact Mass503.29
IUPAC NameN,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(O)c2)N2C[C@@H](C)N(Cc3ccccc3F)C[C@@H]2C)cc1
InChIInChI=1S/C31H38FN3O2/c1-5-33(6-2)31(37)25-16-14-24(15-17-25)30(26-11-9-12-28(36)18-26)35-20-22(3)34(19-23(35)4)21-27-10-7-8-13-29(27)32/h7-18,22-23,30,36H,5-6,19-21H2,1-4H3/t22-,23+,30-/m1/s1
InChIKeyZRFFVKFUJQHPCN-DUELTEGESA-N
XLogP5.70
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.66
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 21025822
N,N-diethyl-4-[(R)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 10278822
3-[[(2R,5S)-4-[(R)-[4-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 59639509
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
1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 58619561
N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 89419360
4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10720177
1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone
CID 147218247
4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-methylprop-2-enyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10813958
3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide
CID 159128336
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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide (CID 10278823) is N,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide is CCN(CC)C(=O)c1ccc([C@H](c2cccc(O)c2)N2C[C@@H](C)N(Cc3ccccc3F)C[C@@H]2C)cc1.
What is the InChIKey of N,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide?
The InChIKey is ZRFFVKFUJQHPCN-DUELTEGESA-N. The full InChI is InChI=1S/C31H38FN3O2/c1-5-33(6-2)31(37)25-16-14-24(15-17-25)30(26-11-9-12-28(36)18-26)35-20-22(3)34(19-23(35)4)21-27-10-7-8-13-29(27)32/h7-18,22-23,30,36H,5-6,19-21H2,1-4H3/t22-,23+,30-/m1/s1.
What are the key properties of N,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide?
N,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide has a molecular weight of 503.66 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide is sourced from PubChem (CID 10278823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).