N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide

C22H22F3N3O2 — CID 135935998

IUPACN-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c1-2-3-12-28(14-19-26-18-7-5-4-6-17(18)21(30)27-19)20(29)13-15-8-10-16(11-9-15)22(23,24)25/h4-11H,2-3,12-14H2,1H3,(H,26,27,30)
InChIKeyWYWHWUSLBJGTHD-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.31
Rot. Bonds7

About N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide

N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 135935998) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID135935998
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c1-2-3-12-28(14-19-26-18-7-5-4-6-17(18)21(30)27-19)20(29)13-15-8-10-16(11-9-15)22(23,24)25/h4-11H,2-3,12-14H2,1H3,(H,26,27,30)
InChIKeyWYWHWUSLBJGTHD-UHFFFAOYSA-N
XLogP4.31
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiophene-2-carboxamide
CID 135549132
(E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135821128
N-[(4-fluorophenyl)methyl]-3-(4-oxo-3H-quinazolin-2-yl)-N-pentylpropanamide
CID 137282635
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(2-phenylethyl)propanamide
CID 135527538
N-methyl-2-(4-methylphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135875449
2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one
CID 135889564
1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789229
N-butyl-2,4-difluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135569960
N-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135821274
N-[2-(4-chlorophenyl)ethyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135417655
2-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135848546
N-[2-(4-methoxyphenyl)ethyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135429069

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 135935998) is N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide is CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WYWHWUSLBJGTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-2-3-12-28(14-19-26-18-7-5-4-6-17(18)21(30)27-19)20(29)13-15-8-10-16(11-9-15)22(23,24)25/h4-11H,2-3,12-14H2,1H3,(H,26,27,30).
What are the key properties of N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 417.43 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135935998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).