N-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide

C18H14F3N3O4 — CID 135996018

IUPACN-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3ccc(OC(F)(F)F)cc3c(=O)[nH]2)c1
InChIInChI=1S/C18H14F3N3O4/c1-27-11-4-2-3-10(7-11)9-22-17(26)15-23-14-6-5-12(28-18(19,20)21)8-13(14)16(25)24-15/h2-8H,9H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyZJQWENDJJKTQSF-UHFFFAOYSA-N
MW393.32 g/mol
LogP2.76
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide

N-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide (PubChem CID 135996018) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide
PubChem CID135996018
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3ccc(OC(F)(F)F)cc3c(=O)[nH]2)c1
InChIInChI=1S/C18H14F3N3O4/c1-27-11-4-2-3-10(7-11)9-22-17(26)15-23-14-6-5-12(28-18(19,20)21)8-13(14)16(25)24-15/h2-8H,9H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyZJQWENDJJKTQSF-UHFFFAOYSA-N
XLogP2.76
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 135539400
CID 135539400
CID 23631116
CID 23631116
CID 135513721
CID 135513721
CID 135566625
CID 135566625
CID 24900844
CID 24900844
CID 135995994
CID 135995994
CID 135995995
CID 135995995
CID 135996005
CID 135996005
CID 46184995
CID 46184995
CID 135449497
CID 135449497
CID 135995998
CID 135995998
CID 135996006
CID 135996006

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide (CID 135996018) is N-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide is COc1cccc(CNC(=O)c2nc3ccc(OC(F)(F)F)cc3c(=O)[nH]2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide?
The InChIKey is ZJQWENDJJKTQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4/c1-27-11-4-2-3-10(7-11)9-22-17(26)15-23-14-6-5-12(28-18(19,20)21)8-13(14)16(25)24-15/h2-8H,9H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide has a molecular weight of 393.32 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethoxy)-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135996018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).