[2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride

C26H27Cl3F3N3O2 — CID 21077286

IUPAC[2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCN(Cc3cccnc3)CC2Cc2ccc(Cl)cc2)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C26H25ClF3N3O2.2ClH/c1-35-24-13-20(12-21(14-24)26(28,29)30)25(34)33-10-9-32(16-19-3-2-8-31-15-19)17-23(33)11-18-4-6-22(27)7-5-18;;/h2-8,12-15,23H,9-11,16-17H2,1H3;2*1H
InChIKeyUAPPCWOXXQWREB-UHFFFAOYSA-N
MW576.87 g/mol
LogP6.18
Rot. Bonds6

About [2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride

[2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride (PubChem CID 21077286) has the molecular formula C26H27Cl3F3N3O2 and a molecular weight of 576.87 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
PubChem CID21077286
Molecular FormulaC26H27Cl3F3N3O2
Molecular Weight576.87 g/mol
Exact Mass575.11
IUPAC Name[2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCN(Cc3cccnc3)CC2Cc2ccc(Cl)cc2)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C26H25ClF3N3O2.2ClH/c1-35-24-13-20(12-21(14-24)26(28,29)30)25(34)33-10-9-32(16-19-3-2-8-31-15-19)17-23(33)11-18-4-6-22(27)7-5-18;;/h2-8,12-15,23H,9-11,16-17H2,1H3;2*1H
InChIKeyUAPPCWOXXQWREB-UHFFFAOYSA-N
XLogP6.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(2,4-dichlorophenyl)ethoxy]-1-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzene-1,3-dicarboxamide
CID 10052619
1-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4-methoxyphenyl}carbonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 10185372
4-{[4-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4-methylphenyl}carbonyl)piperazin-1-yl]methyl}-1-oxidopyridin-1-ium
CID 11488924
1-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4-ethoxyphenyl}carbonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 11752638
3-Oxybenzamide 29
CID 22052347
4-chloro-3-[2-(4-chlorophenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052361
3-[2-(2,4-dichlorophenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052368
3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052371
3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396199
3-[2-(3-chlorophenyl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396254
4-chloro-3-[2-(4-fluorophenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396287
1-({3-[2-(2,4-Dichlorophenyl)ethoxy]phenyl}carbonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 11271356

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride (CID 21077286) is [2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is COc1cc(C(=O)N2CCN(Cc3cccnc3)CC2Cc2ccc(Cl)cc2)cc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of [2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The InChIKey is UAPPCWOXXQWREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O2.2ClH/c1-35-24-13-20(12-21(14-24)26(28,29)30)25(34)33-10-9-32(16-19-3-2-8-31-15-19)17-23(33)11-18-4-6-22(27)7-5-18;;/h2-8,12-15,23H,9-11,16-17H2,1H3;2*1H.
What are the key properties of [2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
[2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride has a molecular weight of 576.87 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 21077286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).