N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide

C22H19F3N4O3 — CID 58552828

IUPACN-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2c(NC(=O)C3CCCC(=O)N3)cccc2c1=O
InChIInChI=1S/C22H19F3N4O3/c1-29-19(12-5-2-6-13(11-12)22(23,24)25)28-18-14(21(29)32)7-3-8-15(18)27-20(31)16-9-4-10-17(30)26-16/h2-3,5-8,11,16H,4,9-10H2,1H3,(H,26,30)(H,27,31)
InChIKeyINPPEORHEUITLY-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.23
Rot. Bonds3

About N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide

N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide (PubChem CID 58552828) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide
PubChem CID58552828
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC NameN-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2c(NC(=O)C3CCCC(=O)N3)cccc2c1=O
InChIInChI=1S/C22H19F3N4O3/c1-29-19(12-5-2-6-13(11-12)22(23,24)25)28-18-14(21(29)32)7-3-8-15(18)27-20(31)16-9-4-10-17(30)26-16/h2-3,5-8,11,16H,4,9-10H2,1H3,(H,26,30)(H,27,31)
InChIKeyINPPEORHEUITLY-UHFFFAOYSA-N
XLogP3.23
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide?
The IUPAC name of N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide (CID 58552828) is N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide.
What is the SMILES notation for N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide?
The canonical SMILES for N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide is Cn1c(-c2cccc(C(F)(F)F)c2)nc2c(NC(=O)C3CCCC(=O)N3)cccc2c1=O.
What is the InChIKey of N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide?
The InChIKey is INPPEORHEUITLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-29-19(12-5-2-6-13(11-12)22(23,24)25)28-18-14(21(29)32)7-3-8-15(18)27-20(31)16-9-4-10-17(30)26-16/h2-3,5-8,11,16H,4,9-10H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide?
N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-6-oxopiperidine-2-carboxamide is sourced from PubChem (CID 58552828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).