(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

C27H31Cl2F7N6O2 — CID 10290251

IUPAC(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
SMILESCN(C)Cc1n[nH]nc1CN1CC(=O)N(C)[C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C27H29F7N6O2.2ClH/c1-38(2)11-21-22(36-37-35-21)12-40-13-24(41)39(3)23(25(40)17-4-6-20(28)7-5-17)15-42-14-16-8-18(26(29,30)31)10-19(9-16)27(32,33)34;;/h4-10,23,25H,11-15H2,1-3H3,(H,35,36,37);2*1H/t23-,25+;;/m1../s1
InChIKeyOYWDJSCUBRHHTO-XGPROSGXSA-N
MW675.48 g/mol
LogP5.49
Rot. Bonds9

About (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

(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 (PubChem CID 10290251) has the molecular formula C27H31Cl2F7N6O2 and a molecular weight of 675.48 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-(4-fluorophenyl)-1-methylpiperazin-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-(4-fluorophenyl)-1-methylpiperazin-2-one;dihydrochloride
PubChem CID10290251
Molecular FormulaC27H31Cl2F7N6O2
Molecular Weight675.48 g/mol
Exact Mass674.18
IUPAC Name(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
SMILESCN(C)Cc1n[nH]nc1CN1CC(=O)N(C)[C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C27H29F7N6O2.2ClH/c1-38(2)11-21-22(36-37-35-21)12-40-13-24(41)39(3)23(25(40)17-4-6-20(28)7-5-17)15-42-14-16-8-18(26(29,30)31)10-19(9-16)27(32,33)34;;/h4-10,23,25H,11-15H2,1-3H3,(H,35,36,37);2*1H/t23-,25+;;/m1../s1
InChIKeyOYWDJSCUBRHHTO-XGPROSGXSA-N
XLogP5.49
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.48
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-ethyl-5-(4-ethylphenyl)-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one
CID 135522396
1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine
CID 87714444
1-[5-[[2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine
CID 87798016
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
(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
3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137068361
tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 24752608

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-(4-fluorophenyl)-1-methylpiperazin-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-(4-fluorophenyl)-1-methylpiperazin-2-one;dihydrochloride (CID 10290251) is (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.
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-(4-fluorophenyl)-1-methylpiperazin-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-(4-fluorophenyl)-1-methylpiperazin-2-one;dihydrochloride is CN(C)Cc1n[nH]nc1CN1CC(=O)N(C)[C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1.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-(4-fluorophenyl)-1-methylpiperazin-2-one;dihydrochloride?
The InChIKey is OYWDJSCUBRHHTO-XGPROSGXSA-N. The full InChI is InChI=1S/C27H29F7N6O2.2ClH/c1-38(2)11-21-22(36-37-35-21)12-40-13-24(41)39(3)23(25(40)17-4-6-20(28)7-5-17)15-42-14-16-8-18(26(29,30)31)10-19(9-16)27(32,33)34;;/h4-10,23,25H,11-15H2,1-3H3,(H,35,36,37);2*1H/t23-,25+;;/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-(4-fluorophenyl)-1-methylpiperazin-2-one;dihydrochloride?
(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 has a molecular weight of 675.48 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 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-(4-fluorophenyl)-1-methylpiperazin-2-one;dihydrochloride is sourced from PubChem (CID 10290251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).