5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C26H27F4N3O4 — CID 178097178

IUPAC5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(C(C)Oc3ccc(C(=O)N4CC(C)C(O)C(C)C4)cc3)c(F)c2c(=O)[nH]1
InChIInChI=1S/C26H27F4N3O4/c1-12-10-33(11-13(2)23(12)34)25(36)16-5-7-17(8-6-16)37-14(3)20-18(26(28,29)30)9-19-21(22(20)27)24(35)32-15(4)31-19/h5-9,12-14,23,34H,10-11H2,1-4H3,(H,31,32,35)
InChIKeyPIWYVZZPVYMJMR-UHFFFAOYSA-N
MW521.51 g/mol
LogP4.62
Rot. Bonds4

About 5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097178) has the molecular formula C26H27F4N3O4 and a molecular weight of 521.51 g/mol. Its IUPAC name is 5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097178
Molecular FormulaC26H27F4N3O4
Molecular Weight521.51 g/mol
Exact Mass521.19
IUPAC Name5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(C(C)Oc3ccc(C(=O)N4CC(C)C(O)C(C)C4)cc3)c(F)c2c(=O)[nH]1
InChIInChI=1S/C26H27F4N3O4/c1-12-10-33(11-13(2)23(12)34)25(36)16-5-7-17(8-6-16)37-14(3)20-18(26(28,29)30)9-19-21(22(20)27)24(35)32-15(4)31-19/h5-9,12-14,23,34H,10-11H2,1-4H3,(H,31,32,35)
InChIKeyPIWYVZZPVYMJMR-UHFFFAOYSA-N
XLogP4.62
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-chloro-3-(2-dimethylamino-ethoxy)-phenyl]-7-isopropyl-2-methyl-3H-quinazoline-4-one
CID 136094797
2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 135436052
6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136607501
6-(3,4-difluoro-5-propoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
CID 140174487
6-[3,4-difluoro-5-(3-methoxybutoxy)phenyl]-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
CID 140174513
3-[(1-Ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one
CID 143174782
3-[[1-(4,5-Dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one
CID 143174811
2-[2-Fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
CID 143174896
2-[2-Fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
CID 143175071
2-[2-Fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
CID 143175178
6-(2,4-Difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one
CID 143175394
N-[[3-(2,6-dioxopiperidin-3-yl)-4-hydroxy-2-methyl-4H-quinazolin-6-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 143782573

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097178) is 5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c(C(C)Oc3ccc(C(=O)N4CC(C)C(O)C(C)C4)cc3)c(F)c2c(=O)[nH]1.
What is the InChIKey of 5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is PIWYVZZPVYMJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O4/c1-12-10-33(11-13(2)23(12)34)25(36)16-5-7-17(8-6-16)37-14(3)20-18(26(28,29)30)9-19-21(22(20)27)24(35)32-15(4)31-19/h5-9,12-14,23,34H,10-11H2,1-4H3,(H,31,32,35).
What are the key properties of 5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 521.51 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).