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

C23H14Cl3F3N4O3 — CID 163301047

IUPAC3,5-dichloro-N-[8-chloro-2-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
SMILESCc1nc2c(Cl)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C23H14Cl3F3N4O3/c1-10-31-19-13(24)4-5-16(32-21(35)11-7-14(25)20(34)15(26)8-11)18(19)22(36)33(10)9-17-12(23(27,28)29)3-2-6-30-17/h2-8,34H,9H2,1H3,(H,32,35)
InChIKeyWKKPFLZAIKDNJR-UHFFFAOYSA-N
MW557.74 g/mol
LogP6.09
Rot. Bonds4

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

3,5-dichloro-N-[8-chloro-2-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 163301047) has the molecular formula C23H14Cl3F3N4O3 and a molecular weight of 557.74 g/mol. Its IUPAC name is 3,5-dichloro-N-[8-chloro-2-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[8-chloro-2-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
PubChem CID163301047
Molecular FormulaC23H14Cl3F3N4O3
Molecular Weight557.74 g/mol
Exact Mass556.01
IUPAC Name3,5-dichloro-N-[8-chloro-2-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
SMILESCc1nc2c(Cl)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C23H14Cl3F3N4O3/c1-10-31-19-13(24)4-5-16(32-21(35)11-7-14(25)20(34)15(26)8-11)18(19)22(36)33(10)9-17-12(23(27,28)29)3-2-6-30-17/h2-8,34H,9H2,1H3,(H,32,35)
InChIKeyWKKPFLZAIKDNJR-UHFFFAOYSA-N
XLogP6.09
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US20230278981, Example 52
CID 163301018
US20230278981, Example 122
CID 163301020
Hsd17B13-IN-34
CID 163301026
US20230278981, Example 77
CID 163301027
US20230278981, Example 172
CID 163301028
US20230278981, Example 140
CID 163301034
US20230278981, Example 56
CID 163301043
US20230278981, Example 137
CID 163301044
US20230278981, Example 177
CID 163301046
Hsd17B13-IN-58
CID 163301060
US20230278981, Example 13
CID 163301066
US20230278981, Example 130
CID 163301067

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[8-chloro-2-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[8-chloro-2-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide (CID 163301047) is 3,5-dichloro-N-[8-chloro-2-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[8-chloro-2-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[8-chloro-2-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide is Cc1nc2c(Cl)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1Cc1ncccc1C(F)(F)F.
What is the InChIKey of 3,5-dichloro-N-[8-chloro-2-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is WKKPFLZAIKDNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl3F3N4O3/c1-10-31-19-13(24)4-5-16(32-21(35)11-7-14(25)20(34)15(26)8-11)18(19)22(36)33(10)9-17-12(23(27,28)29)3-2-6-30-17/h2-8,34H,9H2,1H3,(H,32,35).
What are the key properties of 3,5-dichloro-N-[8-chloro-2-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[8-chloro-2-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 557.74 g/mol, XLogP of 6.09, 4 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-2-methyl-4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 163301047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).