N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide

C28H26F3N5O4 — CID 138504904

IUPACN-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
SMILESCc1ccncc1-c1ccc2c(=O)n(-c3ccc(OC(F)(F)F)c(NC(=O)C(C)N4CCOCC4)c3)cnc2c1
InChIInChI=1S/C28H26F3N5O4/c1-17-7-8-32-15-22(17)19-3-5-21-23(13-19)33-16-36(27(21)38)20-4-6-25(40-28(29,30)31)24(14-20)34-26(37)18(2)35-9-11-39-12-10-35/h3-8,13-16,18H,9-12H2,1-2H3,(H,34,37)
InChIKeyKQYRKGLSOGZTNW-UHFFFAOYSA-N
MW553.54 g/mol
LogP4.31
Rot. Bonds6

About N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide

N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide (PubChem CID 138504904) has the molecular formula C28H26F3N5O4 and a molecular weight of 553.54 g/mol. Its IUPAC name is N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
PubChem CID138504904
Molecular FormulaC28H26F3N5O4
Molecular Weight553.54 g/mol
Exact Mass553.19
IUPAC NameN-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
SMILESCc1ccncc1-c1ccc2c(=O)n(-c3ccc(OC(F)(F)F)c(NC(=O)C(C)N4CCOCC4)c3)cnc2c1
InChIInChI=1S/C28H26F3N5O4/c1-17-7-8-32-15-22(17)19-3-5-21-23(13-19)33-16-36(27(21)38)20-4-6-25(40-28(29,30)31)24(14-20)34-26(37)18(2)35-9-11-39-12-10-35/h3-8,13-16,18H,9-12H2,1-2H3,(H,34,37)
InChIKeyKQYRKGLSOGZTNW-UHFFFAOYSA-N
XLogP4.31
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide?
The IUPAC name of N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide (CID 138504904) is N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide?
The canonical SMILES for N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide is Cc1ccncc1-c1ccc2c(=O)n(-c3ccc(OC(F)(F)F)c(NC(=O)C(C)N4CCOCC4)c3)cnc2c1.
What is the InChIKey of N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide?
The InChIKey is KQYRKGLSOGZTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O4/c1-17-7-8-32-15-22(17)19-3-5-21-23(13-19)33-16-36(27(21)38)20-4-6-25(40-28(29,30)31)24(14-20)34-26(37)18(2)35-9-11-39-12-10-35/h3-8,13-16,18H,9-12H2,1-2H3,(H,34,37).
What are the key properties of N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide?
N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide has a molecular weight of 553.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-(4-methyl-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide is sourced from PubChem (CID 138504904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).