3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide

C25H17Cl2F4N3O4 — CID 163301017

IUPAC3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide
SMILESCc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1[C@@H](C)c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H17Cl2F4N3O4/c1-11(14-5-3-4-6-19(14)38-25(29,30)31)34-12(2)32-21-17(28)7-8-18(20(21)24(34)37)33-23(36)13-9-15(26)22(35)16(27)10-13/h3-11,35H,1-2H3,(H,33,36)/t11-/m0/s1
InChIKeyPPMUOCIPRQOBKQ-NSHDSACASA-N
MW570.33 g/mol
LogP6.62
Rot. Bonds5

About 3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide

3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 163301017) has the molecular formula C25H17Cl2F4N3O4 and a molecular weight of 570.33 g/mol. Its IUPAC name is 3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide
PubChem CID163301017
Molecular FormulaC25H17Cl2F4N3O4
Molecular Weight570.33 g/mol
Exact Mass569.05
IUPAC Name3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide
SMILESCc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1[C@@H](C)c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H17Cl2F4N3O4/c1-11(14-5-3-4-6-19(14)38-25(29,30)31)34-12(2)32-21-17(28)7-8-18(20(21)24(34)37)33-23(36)13-9-15(26)22(35)16(27)10-13/h3-11,35H,1-2H3,(H,33,36)/t11-/m0/s1
InChIKeyPPMUOCIPRQOBKQ-NSHDSACASA-N
XLogP6.62
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.33
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide (CID 163301017) is 3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide is Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1[C@@H](C)c1ccccc1OC(F)(F)F.
What is the InChIKey of 3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is PPMUOCIPRQOBKQ-NSHDSACASA-N. The full InChI is InChI=1S/C25H17Cl2F4N3O4/c1-11(14-5-3-4-6-19(14)38-25(29,30)31)34-12(2)32-21-17(28)7-8-18(20(21)24(34)37)33-23(36)13-9-15(26)22(35)16(27)10-13/h3-11,35H,1-2H3,(H,33,36)/t11-/m0/s1.
What are the key properties of 3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 570.33 g/mol, XLogP of 6.62, 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-fluoro-2-methyl-4-oxo-3-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 163301017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).