N-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide

C33H26F3N3O4 — CID 118052952

IUPACN-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide
SMILESO=C(Nc1nc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(=O)n1C[C@@H]1CCC(c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C33H26F3N3O4/c34-33(35,36)43-25-14-11-21(12-15-25)24-13-17-27-28(19-24)37-32(38-30(40)23-9-5-2-6-10-23)39(31(27)41)20-26-16-18-29(42-26)22-7-3-1-4-8-22/h1-15,17,19,26,29H,16,18,20H2,(H,37,38,40)/t26-,29?/m0/s1
InChIKeyJJVZXVKYCUZEPG-QUWDGAPNSA-N
MW585.58 g/mol
LogP7.13
Rot. Bonds7

About N-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide

N-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide (PubChem CID 118052952) has the molecular formula C33H26F3N3O4 and a molecular weight of 585.58 g/mol. Its IUPAC name is N-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide
PubChem CID118052952
Molecular FormulaC33H26F3N3O4
Molecular Weight585.58 g/mol
Exact Mass585.19
IUPAC NameN-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide
SMILESO=C(Nc1nc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(=O)n1C[C@@H]1CCC(c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C33H26F3N3O4/c34-33(35,36)43-25-14-11-21(12-15-25)24-13-17-27-28(19-24)37-32(38-30(40)23-9-5-2-6-10-23)39(31(27)41)20-26-16-18-29(42-26)22-7-3-1-4-8-22/h1-15,17,19,26,29H,16,18,20H2,(H,37,38,40)/t26-,29?/m0/s1
InChIKeyJJVZXVKYCUZEPG-QUWDGAPNSA-N
XLogP7.13
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide
CID 118053171
2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
CID 118053273
N-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide
CID 118053015
N-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide
CID 118053184
N-[5-(dimethylamino)-4-oxo-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide
CID 118053187
2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 67342853
[(2S,5R)-5-[4-(trifluoromethoxy)phenyl]oxolan-2-yl]methanol
CID 90074115
N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]-4-(trifluoromethoxy)benzamide
CID 47825987
7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide
CID 146458595
4-[[(2S)-oxolan-2-yl]methoxy]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7987635
4-(oxolan-2-ylmethoxy)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 4795558
N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284253

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide?
The IUPAC name of N-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide (CID 118052952) is N-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide.
What is the SMILES notation for N-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide?
The canonical SMILES for N-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide is O=C(Nc1nc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(=O)n1C[C@@H]1CCC(c2ccccc2)O1)c1ccccc1.
What is the InChIKey of N-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide?
The InChIKey is JJVZXVKYCUZEPG-QUWDGAPNSA-N. The full InChI is InChI=1S/C33H26F3N3O4/c34-33(35,36)43-25-14-11-21(12-15-25)24-13-17-27-28(19-24)37-32(38-30(40)23-9-5-2-6-10-23)39(31(27)41)20-26-16-18-29(42-26)22-7-3-1-4-8-22/h1-15,17,19,26,29H,16,18,20H2,(H,37,38,40)/t26-,29?/m0/s1.
What are the key properties of N-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide?
N-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide has a molecular weight of 585.58 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide is sourced from PubChem (CID 118052952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).