(3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine

C22H26BrF3N2O2 — CID 129164953

IUPAC(3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine
SMILESCOC[C@H](C[C@@H]1CN(Cc2ccccc2)CCN1)Oc1c(Br)cc(F)cc1C(F)F
InChIInChI=1S/C22H26BrF3N2O2/c1-29-14-18(30-21-19(22(25)26)9-16(24)10-20(21)23)11-17-13-28(8-7-27-17)12-15-5-3-2-4-6-15/h2-6,9-10,17-18,22,27H,7-8,11-14H2,1H3/t17-,18+/m1/s1
InChIKeyXJRMAKRHSKMMRV-MSOLQXFVSA-N
MW487.36 g/mol
LogP4.78
Rot. Bonds9

About (3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine

(3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine (PubChem CID 129164953) has the molecular formula C22H26BrF3N2O2 and a molecular weight of 487.36 g/mol. Its IUPAC name is (3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine.

Molecular Properties

Compound Name(3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine
PubChem CID129164953
Molecular FormulaC22H26BrF3N2O2
Molecular Weight487.36 g/mol
Exact Mass486.11
IUPAC Name(3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine
SMILESCOC[C@H](C[C@@H]1CN(Cc2ccccc2)CCN1)Oc1c(Br)cc(F)cc1C(F)F
InChIInChI=1S/C22H26BrF3N2O2/c1-29-14-18(30-21-19(22(25)26)9-16(24)10-20(21)23)11-17-13-28(8-7-27-17)12-15-5-3-2-4-6-15/h2-6,9-10,17-18,22,27H,7-8,11-14H2,1H3/t17-,18+/m1/s1
InChIKeyXJRMAKRHSKMMRV-MSOLQXFVSA-N
XLogP4.78
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-[(4-fluorophenyl)methyl]piperazine
CID 18703475
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
[(2R)-4-benzylpiperazin-2-yl]methanol;hydrochloride
CID 155487244
(3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene
CID 162207339
1-benzyl-3-butylpiperazine
CID 19353079
1-benzyl-3-(phenylmethoxymethyl)piperazine
CID 53395029
3-(4-benzylpiperazin-2-yl)propoxy-trimethylsilane
CID 123685954
1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64857464
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
1-benzyl-3-methylpiperazine;ethane
CID 166543639
(3S)-1-benzyl-3-(3-phenylprop-2-enyl)piperazine
CID 69486967
2-(1-benzylpyrrolidin-3-yl)oxy-N-ethyl-3-methoxypropan-1-amine
CID 103228667

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine?
The IUPAC name of (3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine (CID 129164953) is (3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine.
What is the SMILES notation for (3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine?
The canonical SMILES for (3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine is COC[C@H](C[C@@H]1CN(Cc2ccccc2)CCN1)Oc1c(Br)cc(F)cc1C(F)F.
What is the InChIKey of (3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine?
The InChIKey is XJRMAKRHSKMMRV-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H26BrF3N2O2/c1-29-14-18(30-21-19(22(25)26)9-16(24)10-20(21)23)11-17-13-28(8-7-27-17)12-15-5-3-2-4-6-15/h2-6,9-10,17-18,22,27H,7-8,11-14H2,1H3/t17-,18+/m1/s1.
What are the key properties of (3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine?
(3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine has a molecular weight of 487.36 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine is sourced from PubChem (CID 129164953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).