1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol

C31H33FN2O3 — CID 12051656

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol
SMILESCc1cc(OCC(O)CN2CCN(c3ccccc3F)CC2)c2ccccc2c1OCc1ccccc1
InChIInChI=1S/C31H33FN2O3/c1-23-19-30(26-11-5-6-12-27(26)31(23)37-21-24-9-3-2-4-10-24)36-22-25(35)20-33-15-17-34(18-16-33)29-14-8-7-13-28(29)32/h2-14,19,25,35H,15-18,20-22H2,1H3
InChIKeyKUEPKTFIZZAHBR-UHFFFAOYSA-N
MW500.61 g/mol
LogP5.43
Rot. Bonds9

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol (PubChem CID 12051656) has the molecular formula C31H33FN2O3 and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol
PubChem CID12051656
Molecular FormulaC31H33FN2O3
Molecular Weight500.61 g/mol
Exact Mass500.25
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol
SMILESCc1cc(OCC(O)CN2CCN(c3ccccc3F)CC2)c2ccccc2c1OCc1ccccc1
InChIInChI=1S/C31H33FN2O3/c1-23-19-30(26-11-5-6-12-27(26)31(23)37-21-24-9-3-2-4-10-24)36-22-25(35)20-33-15-17-34(18-16-33)29-14-8-7-13-28(29)32/h2-14,19,25,35H,15-18,20-22H2,1H3
InChIKeyKUEPKTFIZZAHBR-UHFFFAOYSA-N
XLogP5.43
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol (CID 12051656) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol is Cc1cc(OCC(O)CN2CCN(c3ccccc3F)CC2)c2ccccc2c1OCc1ccccc1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol?
The InChIKey is KUEPKTFIZZAHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O3/c1-23-19-30(26-11-5-6-12-27(26)31(23)37-21-24-9-3-2-4-10-24)36-22-25(35)20-33-15-17-34(18-16-33)29-14-8-7-13-28(29)32/h2-14,19,25,35H,15-18,20-22H2,1H3.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol?
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol has a molecular weight of 500.61 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol is sourced from PubChem (CID 12051656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).