(R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

C21H27F5N4O2S — CID 169155123

IUPAC(R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(N[S@](=O)C(C)(C)C)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C21H27F5N4O2S/c1-12(28-33(32)19(2,3)4)14-10-13(21(24,25)26)11-15-16(14)27-18(29(5)17(15)31)30-8-6-20(22,23)7-9-30/h10-12,28H,6-9H2,1-5H3/t12?,33-/m1/s1
InChIKeySEHODDGWQZEWPP-PIELBSTDSA-N
MW494.53 g/mol
LogP4.30
Rot. Bonds4

About (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 169155123) has the molecular formula C21H27F5N4O2S and a molecular weight of 494.53 g/mol. Its IUPAC name is (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID169155123
Molecular FormulaC21H27F5N4O2S
Molecular Weight494.53 g/mol
Exact Mass494.18
IUPAC Name(R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(N[S@](=O)C(C)(C)C)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C21H27F5N4O2S/c1-12(28-33(32)19(2,3)4)14-10-13(21(24,25)26)11-15-16(14)27-18(29(5)17(15)31)30-8-6-20(22,23)7-9-30/h10-12,28H,6-9H2,1-5H3/t12?,33-/m1/s1
InChIKeySEHODDGWQZEWPP-PIELBSTDSA-N
XLogP4.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 169155123) is (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is CC(N[S@](=O)C(C)(C)C)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12.
What is the InChIKey of (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is SEHODDGWQZEWPP-PIELBSTDSA-N. The full InChI is InChI=1S/C21H27F5N4O2S/c1-12(28-33(32)19(2,3)4)14-10-13(21(24,25)26)11-15-16(14)27-18(29(5)17(15)31)30-8-6-20(22,23)7-9-30/h10-12,28H,6-9H2,1-5H3/t12?,33-/m1/s1.
What are the key properties of (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 494.53 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169155123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).