N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide

C20H24F3N3O6S — CID 67469912

IUPACN-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
SMILESCCCCCC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c([C@H]3CCCO3)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C20H24F3N3O6S/c1-3-4-5-8-17(27)26(33(2,30)31)25-18(28)13-10-12(16-7-6-9-32-16)14(20(21,22)23)11-15(13)24-19(25)29/h10-11,16H,3-9H2,1-2H3,(H,24,29)/t16-/m1/s1
InChIKeyJSITWNIQEYQPOS-MRXNPFEDSA-N
MW491.49 g/mol
LogP2.56
Rot. Bonds7

About N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide

N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide (PubChem CID 67469912) has the molecular formula C20H24F3N3O6S and a molecular weight of 491.49 g/mol. Its IUPAC name is N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide.

Molecular Properties

Compound NameN-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
PubChem CID67469912
Molecular FormulaC20H24F3N3O6S
Molecular Weight491.49 g/mol
Exact Mass491.13
IUPAC NameN-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
SMILESCCCCCC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c([C@H]3CCCO3)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C20H24F3N3O6S/c1-3-4-5-8-17(27)26(33(2,30)31)25-18(28)13-10-12(16-7-6-9-32-16)14(20(21,22)23)11-15(13)24-19(25)29/h10-11,16H,3-9H2,1-2H3,(H,24,29)/t16-/m1/s1
InChIKeyJSITWNIQEYQPOS-MRXNPFEDSA-N
XLogP2.56
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide?
The IUPAC name of N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide (CID 67469912) is N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide.
What is the SMILES notation for N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide?
The canonical SMILES for N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide is CCCCCC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c([C@H]3CCCO3)cc2c1=O)S(C)(=O)=O.
What is the InChIKey of N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide?
The InChIKey is JSITWNIQEYQPOS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24F3N3O6S/c1-3-4-5-8-17(27)26(33(2,30)31)25-18(28)13-10-12(16-7-6-9-32-16)14(20(21,22)23)11-15(13)24-19(25)29/h10-11,16H,3-9H2,1-2H3,(H,24,29)/t16-/m1/s1.
What are the key properties of N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide?
N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide has a molecular weight of 491.49 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dioxo-6-[(2R)-oxolan-2-yl]-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide is sourced from PubChem (CID 67469912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).