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

C15H15BrF4N4O2S — CID 146331835

IUPACN-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1)C(F)(F)F
InChIInChI=1S/C15H15BrF4N4O2S/c16-11-5-13-10(4-12(11)17)14(22-8-21-13)24-3-1-2-9(7-24)6-23-27(25,26)15(18,19)20/h4-5,8-9,23H,1-3,6-7H2
InChIKeyQSBWRMMKIBGESV-UHFFFAOYSA-N
MW471.27 g/mol
LogP3.19
Rot. Bonds4

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

N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 146331835) has the molecular formula C15H15BrF4N4O2S and a molecular weight of 471.27 g/mol. Its IUPAC name is N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID146331835
Molecular FormulaC15H15BrF4N4O2S
Molecular Weight471.27 g/mol
Exact Mass470.00
IUPAC NameN-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1)C(F)(F)F
InChIInChI=1S/C15H15BrF4N4O2S/c16-11-5-13-10(4-12(11)17)14(22-8-21-13)24-3-1-2-9(7-24)6-23-27(25,26)15(18,19)20/h4-5,8-9,23H,1-3,6-7H2
InChIKeyQSBWRMMKIBGESV-UHFFFAOYSA-N
XLogP3.19
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-trifluoromethanesulfonamide?
The IUPAC name of N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 146331835) is N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(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-trifluoromethanesulfonamide?
The InChIKey is QSBWRMMKIBGESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF4N4O2S/c16-11-5-13-10(4-12(11)17)14(22-8-21-13)24-3-1-2-9(7-24)6-23-27(25,26)15(18,19)20/h4-5,8-9,23H,1-3,6-7H2.
What are the key properties of N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 471.27 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-trifluoromethanesulfonamide is sourced from PubChem (CID 146331835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).