(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride

C26H30Cl2F6N6O2 — CID 87611538

IUPAC(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride
SMILESCN(C)Cc1n[nH]nc1CN1CC(=O)N[C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C26H28F6N6O2.2ClH/c1-37(2)11-20-21(35-36-34-20)12-38-13-23(39)33-22(24(38)17-6-4-3-5-7-17)15-40-14-16-8-18(25(27,28)29)10-19(9-16)26(30,31)32;;/h3-10,22,24H,11-15H2,1-2H3,(H,33,39)(H,34,35,36);2*1H/t22-,24+;;/m1../s1
InChIKeyFAJGUADAJPBBCI-SYTOWBIOSA-N
MW643.46 g/mol
LogP5.01
Rot. Bonds9

About (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride

(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride (PubChem CID 87611538) has the molecular formula C26H30Cl2F6N6O2 and a molecular weight of 643.46 g/mol. Its IUPAC name is (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride.

Molecular Properties

Compound Name(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride
PubChem CID87611538
Molecular FormulaC26H30Cl2F6N6O2
Molecular Weight643.46 g/mol
Exact Mass642.17
IUPAC Name(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride
SMILESCN(C)Cc1n[nH]nc1CN1CC(=O)N[C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C26H28F6N6O2.2ClH/c1-37(2)11-20-21(35-36-34-20)12-38-13-23(39)33-22(24(38)17-6-4-3-5-7-17)15-40-14-16-8-18(25(27,28)29)10-19(9-16)26(30,31)32;;/h3-10,22,24H,11-15H2,1-2H3,(H,33,39)(H,34,35,36);2*1H/t22-,24+;;/m1../s1
InChIKeyFAJGUADAJPBBCI-SYTOWBIOSA-N
XLogP5.01
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.46
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride with MolForge

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Related Compounds

2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride
CID 22393919
(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-(4-fluorophenyl)-1-methylpiperazin-2-one;dihydrochloride
CID 10290251
[3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
CID 135529404
1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine
CID 87714444
N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride
CID 67717675
N,N-dimethyl-1-[5-[[3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine
CID 18942161
6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one
CID 135890983
(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride
CID 10129188
(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine
CID 10129189
2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylpiperazine
CID 22393872
5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine
CID 11706350
(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one
CID 135522395

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride?
The IUPAC name of (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride (CID 87611538) is (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride.
What is the SMILES notation for (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride?
The canonical SMILES for (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride is CN(C)Cc1n[nH]nc1CN1CC(=O)N[C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1.Cl.Cl.
What is the InChIKey of (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride?
The InChIKey is FAJGUADAJPBBCI-SYTOWBIOSA-N. The full InChI is InChI=1S/C26H28F6N6O2.2ClH/c1-37(2)11-20-21(35-36-34-20)12-38-13-23(39)33-22(24(38)17-6-4-3-5-7-17)15-40-14-16-8-18(25(27,28)29)10-19(9-16)26(30,31)32;;/h3-10,22,24H,11-15H2,1-2H3,(H,33,39)(H,34,35,36);2*1H/t22-,24+;;/m1../s1.
What are the key properties of (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride?
(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride has a molecular weight of 643.46 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride is sourced from PubChem (CID 87611538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).