1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride

C67H84Cl2F2N6O3 — CID 174830891

IUPAC1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride
SMILESC[C@@H]1CN(C(c2ccc(Cc3cccc(F)c3)c(O)c2)c2ccccc2C2(C)CCN(CC(=O)CN3CCC(C)(c4ccccc4C(c4ccc(Cc5cccc(F)c5)c(O)c4)N4C[C@@H](C)NC[C@@H]4C)CC3)CC2)[C@@H](C)CN1.Cl.Cl
InChIInChI=1S/C67H82F2N6O3.2ClH/c1-45-41-74(47(3)39-70-45)64(53-23-21-51(62(77)37-53)33-49-13-11-15-55(68)35-49)58-17-7-9-19-60(58)66(5)25-29-72(30-26-66)43-57(76)44-73-31-27-67(6,28-32-73)61-20-10-8-18-59(61)65(75-42-46(2)71-40-48(75)4)54-24-22-52(63(78)38-54)34-50-14-12-16-56(69)36-50;;/h7-24,35-38,45-48,64-65,70-71,77-78H,25-34,39-44H2,1-6H3;2*1H/t45-,46-,47+,48+,64?,65?;;/m1../s1
InChIKeyGGHFAVPKMRWODG-NGPIZWSYSA-N
MW1130.35 g/mol
LogP11.92
Rot. Bonds16

About 1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride

1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride (PubChem CID 174830891) has the molecular formula C67H84Cl2F2N6O3 and a molecular weight of 1130.35 g/mol. Its IUPAC name is 1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride.

Molecular Properties

Compound Name1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride
PubChem CID174830891
Molecular FormulaC67H84Cl2F2N6O3
Molecular Weight1130.35 g/mol
Exact Mass1128.60
IUPAC Name1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride
SMILESC[C@@H]1CN(C(c2ccc(Cc3cccc(F)c3)c(O)c2)c2ccccc2C2(C)CCN(CC(=O)CN3CCC(C)(c4ccccc4C(c4ccc(Cc5cccc(F)c5)c(O)c4)N4C[C@@H](C)NC[C@@H]4C)CC3)CC2)[C@@H](C)CN1.Cl.Cl
InChIInChI=1S/C67H82F2N6O3.2ClH/c1-45-41-74(47(3)39-70-45)64(53-23-21-51(62(77)37-53)33-49-13-11-15-55(68)35-49)58-17-7-9-19-60(58)66(5)25-29-72(30-26-66)43-57(76)44-73-31-27-67(6,28-32-73)61-20-10-8-18-59(61)65(75-42-46(2)71-40-48(75)4)54-24-22-52(63(78)38-54)34-50-14-12-16-56(69)36-50;;/h7-24,35-38,45-48,64-65,70-71,77-78H,25-34,39-44H2,1-6H3;2*1H/t45-,46-,47+,48+,64?,65?;;/m1../s1
InChIKeyGGHFAVPKMRWODG-NGPIZWSYSA-N
XLogP11.92
TPSA94.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.35
LogP ≤ 511.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride with MolForge

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Related Compounds

5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol
CID 141476298
(2R,5S)-1-[(2-bromophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine
CID 146529572
3-[(R)-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenol
CID 56974492
1-[2-(3-fluorophenyl)ethyl]-2,5-dimethylpiperazine
CID 64937698
1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-2,5-dimethylpiperazine
CID 23447952
1-(2,3-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 120571034
1-[1-(3-fluorophenyl)propan-2-yl]-3-methylpiperazine
CID 114832354
1-[4-[(S)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 159187189
[1-(3-fluorophenyl)cyclobutyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576490
2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride
CID 176516377
1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine
CID 119981962
N-(2,2-difluoroethyl)-2-(2,5-dimethylpiperazin-1-yl)-2-(4-fluorophenyl)acetamide
CID 163974810

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride?
The IUPAC name of 1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride (CID 174830891) is 1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride.
What is the SMILES notation for 1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride?
The canonical SMILES for 1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride is C[C@@H]1CN(C(c2ccc(Cc3cccc(F)c3)c(O)c2)c2ccccc2C2(C)CCN(CC(=O)CN3CCC(C)(c4ccccc4C(c4ccc(Cc5cccc(F)c5)c(O)c4)N4C[C@@H](C)NC[C@@H]4C)CC3)CC2)[C@@H](C)CN1.Cl.Cl.
What is the InChIKey of 1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride?
The InChIKey is GGHFAVPKMRWODG-NGPIZWSYSA-N. The full InChI is InChI=1S/C67H82F2N6O3.2ClH/c1-45-41-74(47(3)39-70-45)64(53-23-21-51(62(77)37-53)33-49-13-11-15-55(68)35-49)58-17-7-9-19-60(58)66(5)25-29-72(30-26-66)43-57(76)44-73-31-27-67(6,28-32-73)61-20-10-8-18-59(61)65(75-42-46(2)71-40-48(75)4)54-24-22-52(63(78)38-54)34-50-14-12-16-56(69)36-50;;/h7-24,35-38,45-48,64-65,70-71,77-78H,25-34,39-44H2,1-6H3;2*1H/t45-,46-,47+,48+,64?,65?;;/m1../s1.
What are the key properties of 1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride?
1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride has a molecular weight of 1130.35 g/mol, XLogP of 11.92, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-[2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[4-[(3-fluorophenyl)methyl]-3-hydroxyphenyl]methyl]phenyl]-4-methylpiperidin-1-yl]propan-2-one;dihydrochloride is sourced from PubChem (CID 174830891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).