[4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone

C27H37FN2O2 — CID 18914219

IUPAC[4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCc1cccc(COc2ccc(C(=O)N3CCN(CC(C)C)CC3)cc2CC(C)C)c1F
InChIInChI=1S/C27H37FN2O2/c1-19(2)15-24-16-22(27(31)30-13-11-29(12-14-30)17-20(3)4)9-10-25(24)32-18-23-8-6-7-21(5)26(23)28/h6-10,16,19-20H,11-15,17-18H2,1-5H3
InChIKeyIVSSBLYHHCNDEW-UHFFFAOYSA-N
MW440.60 g/mol
LogP5.33
Rot. Bonds8

About [4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone

[4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 18914219) has the molecular formula C27H37FN2O2 and a molecular weight of 440.60 g/mol. Its IUPAC name is [4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone
PubChem CID18914219
Molecular FormulaC27H37FN2O2
Molecular Weight440.60 g/mol
Exact Mass440.28
IUPAC Name[4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCc1cccc(COc2ccc(C(=O)N3CCN(CC(C)C)CC3)cc2CC(C)C)c1F
InChIInChI=1S/C27H37FN2O2/c1-19(2)15-24-16-22(27(31)30-13-11-29(12-14-30)17-20(3)4)9-10-25(24)32-18-23-8-6-7-21(5)26(23)28/h6-10,16,19-20H,11-15,17-18H2,1-5H3
InChIKeyIVSSBLYHHCNDEW-UHFFFAOYSA-N
XLogP5.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone (CID 18914219) is [4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone is Cc1cccc(COc2ccc(C(=O)N3CCN(CC(C)C)CC3)cc2CC(C)C)c1F.
What is the InChIKey of [4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The InChIKey is IVSSBLYHHCNDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O2/c1-19(2)15-24-16-22(27(31)30-13-11-29(12-14-30)17-20(3)4)9-10-25(24)32-18-23-8-6-7-21(5)26(23)28/h6-10,16,19-20H,11-15,17-18H2,1-5H3.
What are the key properties of [4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
[4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 440.60 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluoro-3-methylphenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 18914219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).