4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide

C26H21F3N4O3 — CID 147809448

IUPAC4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Cc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1C(F)(F)F
InChIInChI=1S/C26H21F3N4O3/c1-36-22-9-8-17(12-20(22)26(27,28)29)21(34)11-15-4-2-5-16(10-15)13-31-25-19-7-3-6-18(24(30)35)23(19)32-14-33-25/h2-10,12,14H,11,13H2,1H3,(H2,30,35)(H,31,32,33)
InChIKeyHNBQXMXHJAPQAT-UHFFFAOYSA-N
MW494.47 g/mol
LogP4.79
Rot. Bonds8

About 4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 147809448) has the molecular formula C26H21F3N4O3 and a molecular weight of 494.47 g/mol. Its IUPAC name is 4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID147809448
Molecular FormulaC26H21F3N4O3
Molecular Weight494.47 g/mol
Exact Mass494.16
IUPAC Name4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Cc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1C(F)(F)F
InChIInChI=1S/C26H21F3N4O3/c1-36-22-9-8-17(12-20(22)26(27,28)29)21(34)11-15-4-2-5-16(10-15)13-31-25-19-7-3-6-18(24(30)35)23(19)32-14-33-25/h2-10,12,14H,11,13H2,1H3,(H2,30,35)(H,31,32,33)
InChIKeyHNBQXMXHJAPQAT-UHFFFAOYSA-N
XLogP4.79
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide (CID 147809448) is 4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide is COc1ccc(C(=O)Cc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is HNBQXMXHJAPQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3/c1-36-22-9-8-17(12-20(22)26(27,28)29)21(34)11-15-4-2-5-16(10-15)13-31-25-19-7-3-6-18(24(30)35)23(19)32-14-33-25/h2-10,12,14H,11,13H2,1H3,(H2,30,35)(H,31,32,33).
What are the key properties of 4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 494.47 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 147809448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).