N-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C27H22F3N7O3 — CID 117078408

IUPACN-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(-n5cnc(C)n5)cc4)nc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21N7O.C2HF3O2/c1-16-27-15-32(31-16)22-11-9-20(10-12-22)29-25-26-14-19-6-4-8-23(24(19)30-25)18-5-3-7-21(13-18)28-17(2)33;3-2(4,5)1(6)7/h3-15H,1-2H3,(H,28,33)(H,26,29,30);(H,6,7)
InChIKeyLDGUAEHRKSQESB-UHFFFAOYSA-N
MW549.51 g/mol
LogP5.52
Rot. Bonds5

About N-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid

N-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 117078408) has the molecular formula C27H22F3N7O3 and a molecular weight of 549.51 g/mol. Its IUPAC name is N-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID117078408
Molecular FormulaC27H22F3N7O3
Molecular Weight549.51 g/mol
Exact Mass549.17
IUPAC NameN-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(-n5cnc(C)n5)cc4)nc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21N7O.C2HF3O2/c1-16-27-15-32(31-16)22-11-9-20(10-12-22)29-25-26-14-19-6-4-8-23(24(19)30-25)18-5-3-7-21(13-18)28-17(2)33;3-2(4,5)1(6)7/h3-15H,1-2H3,(H,28,33)(H,26,29,30);(H,6,7)
InChIKeyLDGUAEHRKSQESB-UHFFFAOYSA-N
XLogP5.52
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 117078408) is N-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(-n5cnc(C)n5)cc4)nc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is LDGUAEHRKSQESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O.C2HF3O2/c1-16-27-15-32(31-16)22-11-9-20(10-12-22)29-25-26-14-19-6-4-8-23(24(19)30-25)18-5-3-7-21(13-18)28-17(2)33;3-2(4,5)1(6)7/h3-15H,1-2H3,(H,28,33)(H,26,29,30);(H,6,7).
What are the key properties of N-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
N-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.51 g/mol, XLogP of 5.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).