1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol

C25H25F5N2O2 — CID 11525858

IUPAC1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol
SMILESCc1ccc2c(NCC(O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)ccc(F)c2n1
InChIInChI=1S/C25H25F5N2O2/c1-14-4-5-17-20(7-6-19(27)21(17)32-14)31-13-24(33,25(28,29)30)12-23(2,3)18-11-16(26)10-15-8-9-34-22(15)18/h4-7,10-11,31,33H,8-9,12-13H2,1-3H3
InChIKeyDKDXJSYCTDHWFW-UHFFFAOYSA-N
MW480.48 g/mol
LogP5.83
Rot. Bonds6

About 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol (PubChem CID 11525858) has the molecular formula C25H25F5N2O2 and a molecular weight of 480.48 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol
PubChem CID11525858
Molecular FormulaC25H25F5N2O2
Molecular Weight480.48 g/mol
Exact Mass480.18
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol
SMILESCc1ccc2c(NCC(O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)ccc(F)c2n1
InChIInChI=1S/C25H25F5N2O2/c1-14-4-5-17-20(7-6-19(27)21(17)32-14)31-13-24(33,25(28,29)30)12-23(2,3)18-11-16(26)10-15-8-9-34-22(15)18/h4-7,10-11,31,33H,8-9,12-13H2,1-3H3
InChIKeyDKDXJSYCTDHWFW-UHFFFAOYSA-N
XLogP5.83
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol (CID 11525858) is 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol is Cc1ccc2c(NCC(O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)ccc(F)c2n1.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol?
The InChIKey is DKDXJSYCTDHWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N2O2/c1-14-4-5-17-20(7-6-19(27)21(17)32-14)31-13-24(33,25(28,29)30)12-23(2,3)18-11-16(26)10-15-8-9-34-22(15)18/h4-7,10-11,31,33H,8-9,12-13H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol has a molecular weight of 480.48 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol is sourced from PubChem (CID 11525858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).