1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride

C26H31ClF2N2O3 — CID 21154125

IUPAC1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride
SMILESCOc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1.Cl.O
InChIInChI=1S/C26H28F2N2O2.ClH.H2O/c1-31-24-12-7-21(25(17-24)32-2)18-29-13-15-30(16-14-29)26(19-3-8-22(27)9-4-19)20-5-10-23(28)11-6-20;;/h3-12,17,26H,13-16,18H2,1-2H3;1H;1H2
InChIKeyQRTUEKKROHZHGG-UHFFFAOYSA-N
MW492.99 g/mol
LogP4.49
Rot. Bonds7

About 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride

1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride (PubChem CID 21154125) has the molecular formula C26H31ClF2N2O3 and a molecular weight of 492.99 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride
PubChem CID21154125
Molecular FormulaC26H31ClF2N2O3
Molecular Weight492.99 g/mol
Exact Mass492.20
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride
SMILESCOc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1.Cl.O
InChIInChI=1S/C26H28F2N2O2.ClH.H2O/c1-31-24-12-7-21(25(17-24)32-2)18-29-13-15-30(16-14-29)26(19-3-8-22(27)9-4-19)20-5-10-23(28)11-6-20;;/h3-12,17,26H,13-16,18H2,1-2H3;1H;1H2
InChIKeyQRTUEKKROHZHGG-UHFFFAOYSA-N
XLogP4.49
TPSA56.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid
CID 70055349
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3063698
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]piperazine
CID 6438850
7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 23358467
1-[(4-bromophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 1222780
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)-3-methylbutanamide
CID 46054341
1-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 6456141
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one
CID 54234424
2-(4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 43041193
N-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide
CID 23108705

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride (CID 21154125) is 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride is COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1.Cl.O.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride?
The InChIKey is QRTUEKKROHZHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O2.ClH.H2O/c1-31-24-12-7-21(25(17-24)32-2)18-29-13-15-30(16-14-29)26(19-3-8-22(27)9-4-19)20-5-10-23(28)11-6-20;;/h3-12,17,26H,13-16,18H2,1-2H3;1H;1H2.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride?
1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride has a molecular weight of 492.99 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride is sourced from PubChem (CID 21154125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).