N-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide

C27H22F3N3O4 — CID 118052941

IUPACN-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide
SMILESO=C(Nc1nc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(=O)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C27H22F3N3O4/c28-27(29,30)37-20-11-8-17(9-12-20)19-10-13-22-23(15-19)31-26(32-24(34)18-5-2-1-3-6-18)33(25(22)35)16-21-7-4-14-36-21/h1-3,5-6,8-13,15,21H,4,7,14,16H2,(H,31,32,34)
InChIKeyHLUWZPVKSALPFC-UHFFFAOYSA-N
MW509.48 g/mol
LogP5.39
Rot. Bonds6

About N-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide

N-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide (PubChem CID 118052941) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 g/mol. Its IUPAC name is N-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide
PubChem CID118052941
Molecular FormulaC27H22F3N3O4
Molecular Weight509.48 g/mol
Exact Mass509.16
IUPAC NameN-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide
SMILESO=C(Nc1nc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(=O)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C27H22F3N3O4/c28-27(29,30)37-20-11-8-17(9-12-20)19-10-13-22-23(15-19)31-26(32-24(34)18-5-2-1-3-6-18)33(25(22)35)16-21-7-4-14-36-21/h1-3,5-6,8-13,15,21H,4,7,14,16H2,(H,31,32,34)
InChIKeyHLUWZPVKSALPFC-UHFFFAOYSA-N
XLogP5.39
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide?
The IUPAC name of N-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide (CID 118052941) is N-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide.
What is the SMILES notation for N-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide?
The canonical SMILES for N-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide is O=C(Nc1nc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(=O)n1CC1CCCO1)c1ccccc1.
What is the InChIKey of N-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide?
The InChIKey is HLUWZPVKSALPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4/c28-27(29,30)37-20-11-8-17(9-12-20)19-10-13-22-23(15-19)31-26(32-24(34)18-5-2-1-3-6-18)33(25(22)35)16-21-7-4-14-36-21/h1-3,5-6,8-13,15,21H,4,7,14,16H2,(H,31,32,34).
What are the key properties of N-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide?
N-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide has a molecular weight of 509.48 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-3-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide is sourced from PubChem (CID 118052941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).