1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol

C42H42F2N4O2 — CID 151253146

IUPAC1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol
SMILESC[C@H]1CN(Cc2ccccc2)CCN1CC(O)COC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccccc2c2cc(F)ccc21
InChIInChI=1S/C42H42F2N4O2/c1-29-23-45(24-30-9-3-2-4-10-30)19-20-46(29)25-33(49)28-50-34(26-47-39-13-7-5-11-35(39)37-21-31(43)15-17-41(37)47)27-48-40-14-8-6-12-36(40)38-22-32(44)16-18-42(38)48/h2-18,21-22,29,33-34,49H,19-20,23-28H2,1H3/t29-,33?/m0/s1
InChIKeyNSTJSEGDUCAREJ-WXTKOERCSA-N
MW672.82 g/mol
LogP7.83
Rot. Bonds11

About 1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol

1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol (PubChem CID 151253146) has the molecular formula C42H42F2N4O2 and a molecular weight of 672.82 g/mol. Its IUPAC name is 1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol.

Molecular Properties

Compound Name1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol
PubChem CID151253146
Molecular FormulaC42H42F2N4O2
Molecular Weight672.82 g/mol
Exact Mass672.33
IUPAC Name1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol
SMILESC[C@H]1CN(Cc2ccccc2)CCN1CC(O)COC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccccc2c2cc(F)ccc21
InChIInChI=1S/C42H42F2N4O2/c1-29-23-45(24-30-9-3-2-4-10-30)19-20-46(29)25-33(49)28-50-34(26-47-39-13-7-5-11-35(39)37-21-31(43)15-17-41(37)47)27-48-40-14-8-6-12-36(40)38-22-32(44)16-18-42(38)48/h2-18,21-22,29,33-34,49H,19-20,23-28H2,1H3/t29-,33?/m0/s1
InChIKeyNSTJSEGDUCAREJ-WXTKOERCSA-N
XLogP7.83
TPSA45.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol?
The IUPAC name of 1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol (CID 151253146) is 1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol.
What is the SMILES notation for 1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol?
The canonical SMILES for 1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol is C[C@H]1CN(Cc2ccccc2)CCN1CC(O)COC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccccc2c2cc(F)ccc21.
What is the InChIKey of 1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol?
The InChIKey is NSTJSEGDUCAREJ-WXTKOERCSA-N. The full InChI is InChI=1S/C42H42F2N4O2/c1-29-23-45(24-30-9-3-2-4-10-30)19-20-46(29)25-33(49)28-50-34(26-47-39-13-7-5-11-35(39)37-21-31(43)15-17-41(37)47)27-48-40-14-8-6-12-36(40)38-22-32(44)16-18-42(38)48/h2-18,21-22,29,33-34,49H,19-20,23-28H2,1H3/t29-,33?/m0/s1.
What are the key properties of 1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol?
1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol has a molecular weight of 672.82 g/mol, XLogP of 7.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol is sourced from PubChem (CID 151253146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).