4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol

C26H25ClF2N2O2 — CID 19748819

IUPAC4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CC2CN(c3ccc(F)cc3)c3ccc(F)cc3O2)CC1
InChIInChI=1S/C26H25ClF2N2O2/c27-19-3-1-18(2-4-19)26(32)11-13-30(14-12-26)16-23-17-31(22-8-5-20(28)6-9-22)24-10-7-21(29)15-25(24)33-23/h1-10,15,23,32H,11-14,16-17H2
InChIKeyWBDSKYYZSGVIKL-UHFFFAOYSA-N
MW470.95 g/mol
LogP5.50
Rot. Bonds4

About 4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol

4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol (PubChem CID 19748819) has the molecular formula C26H25ClF2N2O2 and a molecular weight of 470.95 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol
PubChem CID19748819
Molecular FormulaC26H25ClF2N2O2
Molecular Weight470.95 g/mol
Exact Mass470.16
IUPAC Name4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CC2CN(c3ccc(F)cc3)c3ccc(F)cc3O2)CC1
InChIInChI=1S/C26H25ClF2N2O2/c27-19-3-1-18(2-4-19)26(32)11-13-30(14-12-26)16-23-17-31(22-8-5-20(28)6-9-22)24-10-7-21(29)15-25(24)33-23/h1-10,15,23,32H,11-14,16-17H2
InChIKeyWBDSKYYZSGVIKL-UHFFFAOYSA-N
XLogP5.50
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.95
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol?
The IUPAC name of 4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol (CID 19748819) is 4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol?
The canonical SMILES for 4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol is OC1(c2ccc(Cl)cc2)CCN(CC2CN(c3ccc(F)cc3)c3ccc(F)cc3O2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol?
The InChIKey is WBDSKYYZSGVIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N2O2/c27-19-3-1-18(2-4-19)26(32)11-13-30(14-12-26)16-23-17-31(22-8-5-20(28)6-9-22)24-10-7-21(29)15-25(24)33-23/h1-10,15,23,32H,11-14,16-17H2.
What are the key properties of 4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol?
4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol has a molecular weight of 470.95 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[[7-fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 19748819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).