[4-[(3,4-difluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone

C26H34F2N2O2 — CID 18914212

IUPAC[4-[(3,4-difluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCN(CC(C)C)CC2)ccc1OCc1ccc(F)c(F)c1
InChIInChI=1S/C26H34F2N2O2/c1-18(2)13-22-15-21(26(31)30-11-9-29(10-12-30)16-19(3)4)6-8-25(22)32-17-20-5-7-23(27)24(28)14-20/h5-8,14-15,18-19H,9-13,16-17H2,1-4H3
InChIKeyKHMQCSVWSJTOFD-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.16
Rot. Bonds8

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

[4-[(3,4-difluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 18914212) has the molecular formula C26H34F2N2O2 and a molecular weight of 444.57 g/mol. Its IUPAC name is [4-[(3,4-difluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3,4-difluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone
PubChem CID18914212
Molecular FormulaC26H34F2N2O2
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name[4-[(3,4-difluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCN(CC(C)C)CC2)ccc1OCc1ccc(F)c(F)c1
InChIInChI=1S/C26H34F2N2O2/c1-18(2)13-22-15-21(26(31)30-11-9-29(10-12-30)16-19(3)4)6-8-25(22)32-17-20-5-7-23(27)24(28)14-20/h5-8,14-15,18-19H,9-13,16-17H2,1-4H3
InChIKeyKHMQCSVWSJTOFD-UHFFFAOYSA-N
XLogP5.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-difluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[(3,4-difluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone (CID 18914212) is [4-[(3,4-difluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(3,4-difluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[(3,4-difluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone is CC(C)Cc1cc(C(=O)N2CCN(CC(C)C)CC2)ccc1OCc1ccc(F)c(F)c1.
What is the InChIKey of [4-[(3,4-difluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The InChIKey is KHMQCSVWSJTOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O2/c1-18(2)13-22-15-21(26(31)30-11-9-29(10-12-30)16-19(3)4)6-8-25(22)32-17-20-5-7-23(27)24(28)14-20/h5-8,14-15,18-19H,9-13,16-17H2,1-4H3.
What are the key properties of [4-[(3,4-difluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
[4-[(3,4-difluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 444.57 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-difluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 18914212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).