N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane

C17H21BrF4N4OS — CID 142582701

IUPACN-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane
SMILESCC.O=S(NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1)C(F)(F)F
InChIInChI=1S/C15H15BrF4N4OS.C2H6/c16-11-5-13-10(4-12(11)17)14(22-8-21-13)24-3-1-2-9(7-24)6-23-26(25)15(18,19)20;1-2/h4-5,8-9,23H,1-3,6-7H2;1-2H3
InChIKeyMYHVDWIHPRWJDT-UHFFFAOYSA-N
MW485.35 g/mol
LogP4.55
Rot. Bonds4

About N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane

N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane (PubChem CID 142582701) has the molecular formula C17H21BrF4N4OS and a molecular weight of 485.35 g/mol. Its IUPAC name is N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane.

Molecular Properties

Compound NameN-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane
PubChem CID142582701
Molecular FormulaC17H21BrF4N4OS
Molecular Weight485.35 g/mol
Exact Mass484.06
IUPAC NameN-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane
SMILESCC.O=S(NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1)C(F)(F)F
InChIInChI=1S/C15H15BrF4N4OS.C2H6/c16-11-5-13-10(4-12(11)17)14(22-8-21-13)24-3-1-2-9(7-24)6-23-26(25)15(18,19)20;1-2/h4-5,8-9,23H,1-3,6-7H2;1-2H3
InChIKeyMYHVDWIHPRWJDT-UHFFFAOYSA-N
XLogP4.55
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.35
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane?
The IUPAC name of N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane (CID 142582701) is N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane.
What is the SMILES notation for N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane?
The canonical SMILES for N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane is CC.O=S(NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1)C(F)(F)F.
What is the InChIKey of N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane?
The InChIKey is MYHVDWIHPRWJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF4N4OS.C2H6/c16-11-5-13-10(4-12(11)17)14(22-8-21-13)24-3-1-2-9(7-24)6-23-26(25)15(18,19)20;1-2/h4-5,8-9,23H,1-3,6-7H2;1-2H3.
What are the key properties of N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane?
N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane has a molecular weight of 485.35 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide;ethane is sourced from PubChem (CID 142582701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).