2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide

C25H21F3N4O3 — CID 87413166

IUPAC2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide
SMILESCN(C)c1ccc(-c2nc3cc(C(=O)NO)ccc3c(=O)n2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H21F3N4O3/c1-31(2)19-10-5-16(6-11-19)22-29-21-13-17(23(33)30-35)7-12-20(21)24(34)32(22)14-15-3-8-18(9-4-15)25(26,27)28/h3-13,35H,14H2,1-2H3,(H,30,33)
InChIKeyTWKJJEVRWOWUGI-UHFFFAOYSA-N
MW482.46 g/mol
LogP4.32
Rot. Bonds5

About 2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide

2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide (PubChem CID 87413166) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide
PubChem CID87413166
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide
SMILESCN(C)c1ccc(-c2nc3cc(C(=O)NO)ccc3c(=O)n2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H21F3N4O3/c1-31(2)19-10-5-16(6-11-19)22-29-21-13-17(23(33)30-35)7-12-20(21)24(34)32(22)14-15-3-8-18(9-4-15)25(26,27)28/h3-13,35H,14H2,1-2H3,(H,30,33)
InChIKeyTWKJJEVRWOWUGI-UHFFFAOYSA-N
XLogP4.32
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-butan-2-yl-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide
CID 87413107
4-[(2,6-dimethyl-4-oxoquinazolin-3-yl)methyl]-N-hydroxybenzamide
CID 142751614
3-benzyl-2-[(4-chlorophenyl)methylamino]-N-hydroxy-4-oxoquinazoline-7-carboxamide
CID 87337371
2-(diethylamino)-3-[(4-methylphenyl)methyl]-4-oxo-N-phenylquinazoline-7-carboxamide
CID 53052524
methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
CID 4915364
5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
CID 87063251
4-[[4-[4-(dimethylamino)phenyl]triazol-1-yl]methyl]-N-hydroxybenzamide
CID 87527968
2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15503234
2-(4-methylphenyl)-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 17036011
2-(4-fluorophenyl)-7-methyl-3-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-4-one
CID 24991648
N-hydroxy-2,2-dimethyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazine-6-carboxamide
CID 126645915
1-[[4-(dimethylamino)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-amine
CID 18522078

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide (CID 87413166) is 2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide is CN(C)c1ccc(-c2nc3cc(C(=O)NO)ccc3c(=O)n2Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide?
The InChIKey is TWKJJEVRWOWUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-31(2)19-10-5-16(6-11-19)22-29-21-13-17(23(33)30-35)7-12-20(21)24(34)32(22)14-15-3-8-18(9-4-15)25(26,27)28/h3-13,35H,14H2,1-2H3,(H,30,33).
What are the key properties of 2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide?
2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide has a molecular weight of 482.46 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-N-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-7-carboxamide is sourced from PubChem (CID 87413166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).