1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C29H30F3N3O3 — CID 146705031

IUPAC1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H30F3N3O3/c1-20-5-6-22(26(36)16-21-3-2-4-24(15-21)29(30,31)32)17-25(20)23-18-27(34-7-11-37-12-8-34)33-28(19-23)35-9-13-38-14-10-35/h2-6,15,17-19H,7-14,16H2,1H3
InChIKeyQXHWHQPJGXQMIE-UHFFFAOYSA-N
MW525.57 g/mol
LogP5.17
Rot. Bonds6

About 1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 146705031) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is 1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID146705031
Molecular FormulaC29H30F3N3O3
Molecular Weight525.57 g/mol
Exact Mass525.22
IUPAC Name1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H30F3N3O3/c1-20-5-6-22(26(36)16-21-3-2-4-24(15-21)29(30,31)32)17-25(20)23-18-27(34-7-11-37-12-8-34)33-28(19-23)35-9-13-38-14-10-35/h2-6,15,17-19H,7-14,16H2,1H3
InChIKeyQXHWHQPJGXQMIE-UHFFFAOYSA-N
XLogP5.17
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 146705031) is 1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)c1.
What is the InChIKey of 1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is QXHWHQPJGXQMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c1-20-5-6-22(26(36)16-21-3-2-4-24(15-21)29(30,31)32)17-25(20)23-18-27(34-7-11-37-12-8-34)33-28(19-23)35-9-13-38-14-10-35/h2-6,15,17-19H,7-14,16H2,1H3.
What are the key properties of 1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 525.57 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 146705031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).