1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol

C21H27F2N3O2 — CID 15124102

IUPAC1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol
SMILESCONCC(O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27F2N3O2/c1-28-24-14-20(27)15-25-10-12-26(13-11-25)21(16-2-6-18(22)7-3-16)17-4-8-19(23)9-5-17/h2-9,20-21,24,27H,10-15H2,1H3
InChIKeyBODFLRKJTMVVPC-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.18
Rot. Bonds8

About 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol (PubChem CID 15124102) has the molecular formula C21H27F2N3O2 and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol
PubChem CID15124102
Molecular FormulaC21H27F2N3O2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol
SMILESCONCC(O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27F2N3O2/c1-28-24-14-20(27)15-25-10-12-26(13-11-25)21(16-2-6-18(22)7-3-16)17-4-8-19(23)9-5-17/h2-9,20-21,24,27H,10-15H2,1H3
InChIKeyBODFLRKJTMVVPC-UHFFFAOYSA-N
XLogP2.18
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol?
The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol (CID 15124102) is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol.
What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol?
The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol is CONCC(O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol?
The InChIKey is BODFLRKJTMVVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2/c1-28-24-14-20(27)15-25-10-12-26(13-11-25)21(16-2-6-18(22)7-3-16)17-4-8-19(23)9-5-17/h2-9,20-21,24,27H,10-15H2,1H3.
What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol?
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol has a molecular weight of 391.46 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol is sourced from PubChem (CID 15124102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).