2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol

C20H22F2N4O2 — CID 51636669

IUPAC2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESOCC[C@@H]1CN(Cc2ccc3nonc3c2)CCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H22F2N4O2/c21-17-3-1-14(9-18(17)22)12-26-7-6-25(13-16(26)5-8-27)11-15-2-4-19-20(10-15)24-28-23-19/h1-4,9-10,16,27H,5-8,11-13H2/t16-/m1/s1
InChIKeyKAXLXYYBTMJHSM-MRXNPFEDSA-N
MW388.42 g/mol
LogP2.57
Rot. Bonds6

About 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol

2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 51636669) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
PubChem CID51636669
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESOCC[C@@H]1CN(Cc2ccc3nonc3c2)CCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H22F2N4O2/c21-17-3-1-14(9-18(17)22)12-26-7-6-25(13-16(26)5-8-27)11-15-2-4-19-20(10-15)24-28-23-19/h1-4,9-10,16,27H,5-8,11-13H2/t16-/m1/s1
InChIKeyKAXLXYYBTMJHSM-MRXNPFEDSA-N
XLogP2.57
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(3,4-difluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]ethanol
CID 45224474
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51622355
2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 45182539
2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98576280
2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586619
2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-ethylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 45217777
2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45188212
2-[1-[(3,4-difluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 45208876
2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperazin-2-yl]ethanol
CID 29209101
2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
CID 29088990
2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol
CID 29021777
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol
CID 51907398

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol (CID 51636669) is 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol is OCC[C@@H]1CN(Cc2ccc3nonc3c2)CCN1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is KAXLXYYBTMJHSM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c21-17-3-1-14(9-18(17)22)12-26-7-6-25(13-16(26)5-8-27)11-15-2-4-19-20(10-15)24-28-23-19/h1-4,9-10,16,27H,5-8,11-13H2/t16-/m1/s1.
What are the key properties of 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 388.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 51636669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).