3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide

C23H13Cl3F3N3O4 — CID 163301090

IUPAC3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
SMILESO=C(Nc1ccc(Cl)c2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C23H13Cl3F3N3O4/c24-13-5-6-16(31-21(34)12-7-14(25)20(33)15(26)8-12)18-19(13)30-10-32(22(18)35)9-11-3-1-2-4-17(11)36-23(27,28)29/h1-8,10,33H,9H2,(H,31,34)
InChIKeyLKIGZIVAJCVUOS-UHFFFAOYSA-N
MW558.73 g/mol
LogP6.26
Rot. Bonds5

About 3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide

3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 163301090) has the molecular formula C23H13Cl3F3N3O4 and a molecular weight of 558.73 g/mol. Its IUPAC name is 3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
PubChem CID163301090
Molecular FormulaC23H13Cl3F3N3O4
Molecular Weight558.73 g/mol
Exact Mass556.99
IUPAC Name3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
SMILESO=C(Nc1ccc(Cl)c2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C23H13Cl3F3N3O4/c24-13-5-6-16(31-21(34)12-7-14(25)20(33)15(26)8-12)18-19(13)30-10-32(22(18)35)9-11-3-1-2-4-17(11)36-23(27,28)29/h1-8,10,33H,9H2,(H,31,34)
InChIKeyLKIGZIVAJCVUOS-UHFFFAOYSA-N
XLogP6.26
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
CID 163301061
4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane
CID 176688253
4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide
CID 163300992
3,5-dichloro-N-[8-chloro-3-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
CID 170204590
3,5-dichloro-4-hydroxy-N-[3-[(2-methoxyphenyl)methyl]-6-methyl-4-oxoquinazolin-5-yl]benzamide
CID 170204529
3-chloro-5-ethoxy-4-hydroxy-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 112804201
3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide
CID 163301171
3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
CID 163301003
3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
CID 167072074
3,5-dichloro-N-[2,8-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
CID 170204583
N-(2-chloro-4-hydroxyphenyl)-2-(trifluoromethoxy)benzamide
CID 139014844
3-(tetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 34554477

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide (CID 163301090) is 3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide is O=C(Nc1ccc(Cl)c2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is LKIGZIVAJCVUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl3F3N3O4/c24-13-5-6-16(31-21(34)12-7-14(25)20(33)15(26)8-12)18-19(13)30-10-32(22(18)35)9-11-3-1-2-4-17(11)36-23(27,28)29/h1-8,10,33H,9H2,(H,31,34).
What are the key properties of 3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 558.73 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 163301090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).