3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide

C22H13Cl2F3N4O3 — CID 163301123

IUPAC3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2ncn(Cc3ccc(C(F)(F)F)nc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C22H13Cl2F3N4O3/c23-13-6-12(7-14(24)19(13)32)20(33)30-16-3-1-2-15-18(16)21(34)31(10-29-15)9-11-4-5-17(28-8-11)22(25,26)27/h1-8,10,32H,9H2,(H,30,33)
InChIKeyVJRPOLWNHFDJHC-UHFFFAOYSA-N
MW509.27 g/mol
LogP5.12
Rot. Bonds4

About 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide

3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide (PubChem CID 163301123) has the molecular formula C22H13Cl2F3N4O3 and a molecular weight of 509.27 g/mol. Its IUPAC name is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide
PubChem CID163301123
Molecular FormulaC22H13Cl2F3N4O3
Molecular Weight509.27 g/mol
Exact Mass508.03
IUPAC Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2ncn(Cc3ccc(C(F)(F)F)nc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C22H13Cl2F3N4O3/c23-13-6-12(7-14(24)19(13)32)20(33)30-16-3-1-2-15-18(16)21(34)31(10-29-15)9-11-4-5-17(28-8-11)22(25,26)27/h1-8,10,32H,9H2,(H,30,33)
InChIKeyVJRPOLWNHFDJHC-UHFFFAOYSA-N
XLogP5.12
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.27
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide?
The IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide (CID 163301123) is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide?
The canonical SMILES for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide is O=C(Nc1cccc2ncn(Cc3ccc(C(F)(F)F)nc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide?
The InChIKey is VJRPOLWNHFDJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F3N4O3/c23-13-6-12(7-14(24)19(13)32)20(33)30-16-3-1-2-15-18(16)21(34)31(10-29-15)9-11-4-5-17(28-8-11)22(25,26)27/h1-8,10,32H,9H2,(H,30,33).
What are the key properties of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide?
3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide has a molecular weight of 509.27 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide is sourced from PubChem (CID 163301123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).