N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide

C27H21F3N4O3 — CID 69228839

IUPACN-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cnc2c(C(=O)NC3CC3)cccc2c1=O
InChIInChI=1S/C27H21F3N4O3/c1-15-8-9-19(33-24(35)16-4-2-5-17(12-16)27(28,29)30)13-22(15)34-14-31-23-20(25(36)32-18-10-11-18)6-3-7-21(23)26(34)37/h2-9,12-14,18H,10-11H2,1H3,(H,32,36)(H,33,35)
InChIKeyPNVWBTUEXMVZGD-UHFFFAOYSA-N
MW506.48 g/mol
LogP4.86
Rot. Bonds5

About N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide

N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide (PubChem CID 69228839) has the molecular formula C27H21F3N4O3 and a molecular weight of 506.48 g/mol. Its IUPAC name is N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide
PubChem CID69228839
Molecular FormulaC27H21F3N4O3
Molecular Weight506.48 g/mol
Exact Mass506.16
IUPAC NameN-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cnc2c(C(=O)NC3CC3)cccc2c1=O
InChIInChI=1S/C27H21F3N4O3/c1-15-8-9-19(33-24(35)16-4-2-5-17(12-16)27(28,29)30)13-22(15)34-14-31-23-20(25(36)32-18-10-11-18)6-3-7-21(23)26(34)37/h2-9,12-14,18H,10-11H2,1H3,(H,32,36)(H,33,35)
InChIKeyPNVWBTUEXMVZGD-UHFFFAOYSA-N
XLogP4.86
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(8-amino-4-oxoquinazolin-3-yl)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 69226615
N-[3-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 69230195
1-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043396
4-(cyclopropylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345848
N-[3-(cyclopropylcarbamoyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008414
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide
CID 69245696
N-[4-(cyclopropanecarbonylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 25275995
N-[4-methyl-3-[4-(5-phenyl-3-pyridinyl)-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 166921608
N-(1-methyl-2-oxo-3H-indol-5-yl)-3-(trifluoromethyl)benzamide
CID 18570780
N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 25072391
N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 172606293
N-[4-methyl-3-[7-methyl-2-(methylamino)-8-oxopyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 158809590

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide?
The IUPAC name of N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide (CID 69228839) is N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide?
The canonical SMILES for N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cnc2c(C(=O)NC3CC3)cccc2c1=O.
What is the InChIKey of N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide?
The InChIKey is PNVWBTUEXMVZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O3/c1-15-8-9-19(33-24(35)16-4-2-5-17(12-16)27(28,29)30)13-22(15)34-14-31-23-20(25(36)32-18-10-11-18)6-3-7-21(23)26(34)37/h2-9,12-14,18H,10-11H2,1H3,(H,32,36)(H,33,35).
What are the key properties of N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide?
N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide has a molecular weight of 506.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide is sourced from PubChem (CID 69228839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).