N-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C26H21F3N4O — CID 71598536

IUPACN-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CC3)ncc2c1
InChIInChI=1S/C26H21F3N4O/c1-15-5-7-21(31-24(34)17-3-2-4-19(12-17)26(27,28)29)13-22(15)16-6-10-23-18(11-16)14-30-25(33-23)32-20-8-9-20/h2-7,10-14,20H,8-9H2,1H3,(H,31,34)(H,30,32,33)
InChIKeyBYBFDHQBBWQPTD-UHFFFAOYSA-N
MW462.48 g/mol
LogP6.45
Rot. Bonds5

About N-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 71598536) has the molecular formula C26H21F3N4O and a molecular weight of 462.48 g/mol. Its IUPAC name is N-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID71598536
Molecular FormulaC26H21F3N4O
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC NameN-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CC3)ncc2c1
InChIInChI=1S/C26H21F3N4O/c1-15-5-7-21(31-24(34)17-3-2-4-19(12-17)26(27,28)29)13-22(15)16-6-10-23-18(11-16)14-30-25(33-23)32-20-8-9-20/h2-7,10-14,20H,8-9H2,1H3,(H,31,34)(H,30,32,33)
InChIKeyBYBFDHQBBWQPTD-UHFFFAOYSA-N
XLogP6.45
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 71598536) is N-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CC3)ncc2c1.
What is the InChIKey of N-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BYBFDHQBBWQPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O/c1-15-5-7-21(31-24(34)17-3-2-4-19(12-17)26(27,28)29)13-22(15)16-6-10-23-18(11-16)14-30-25(33-23)32-20-8-9-20/h2-7,10-14,20H,8-9H2,1H3,(H,31,34)(H,30,32,33).
What are the key properties of N-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 462.48 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71598536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).