(2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid

C27H25F7N2O7 — CID 144671449

IUPAC(2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid
SMILESC=O.CC.O=C(O)C(F)(F)F.O=C(c1cccc2c1OC(F)(F)O2)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H16F4N2O4.C2HF3O2.C2H6.CH2O/c23-21(24)10-11-28(20(29)14-5-3-7-16-19(14)32-22(25,26)31-16)12-17(21)30-18-9-8-13-4-1-2-6-15(13)27-18;3-2(4,5)1(6)7;2*1-2/h1-9,17H,10-12H2;(H,6,7);1-2H3;1H2
InChIKeyDDZVNFVMXBJNNO-UHFFFAOYSA-N
MW622.49 g/mol
LogP5.96
Rot. Bonds3

About (2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid

(2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 144671449) has the molecular formula C27H25F7N2O7 and a molecular weight of 622.49 g/mol. Its IUPAC name is (2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid
PubChem CID144671449
Molecular FormulaC27H25F7N2O7
Molecular Weight622.49 g/mol
Exact Mass622.15
IUPAC Name(2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid
SMILESC=O.CC.O=C(O)C(F)(F)F.O=C(c1cccc2c1OC(F)(F)O2)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H16F4N2O4.C2HF3O2.C2H6.CH2O/c23-21(24)10-11-28(20(29)14-5-3-7-16-19(14)32-22(25,26)31-16)12-17(21)30-18-9-8-13-4-1-2-6-15(13)27-18;3-2(4,5)1(6)7;2*1-2/h1-9,17H,10-12H2;(H,6,7);1-2H3;1H2
InChIKeyDDZVNFVMXBJNNO-UHFFFAOYSA-N
XLogP5.96
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.49
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of (2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid (CID 144671449) is (2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid is C=O.CC.O=C(O)C(F)(F)F.O=C(c1cccc2c1OC(F)(F)O2)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1.
What is the InChIKey of (2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is DDZVNFVMXBJNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O4.C2HF3O2.C2H6.CH2O/c23-21(24)10-11-28(20(29)14-5-3-7-16-19(14)32-22(25,26)31-16)12-17(21)30-18-9-8-13-4-1-2-6-15(13)27-18;3-2(4,5)1(6)7;2*1-2/h1-9,17H,10-12H2;(H,6,7);1-2H3;1H2.
What are the key properties of (2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid?
(2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 622.49 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 144671449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).