N-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide

C25H23F3N2O3 — CID 158707927

IUPACN-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C1=CC(=O)C=C(N2CCOCC2)C1
InChIInChI=1S/C25H23F3N2O3/c1-16-5-6-20(29-24(32)17-3-2-4-19(11-17)25(26,27)28)14-23(16)18-12-21(15-22(31)13-18)30-7-9-33-10-8-30/h2-6,11,13-15H,7-10,12H2,1H3,(H,29,32)
InChIKeyWMVUBAWPPMJJNI-UHFFFAOYSA-N
MW456.46 g/mol
LogP4.84
Rot. Bonds4

About N-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 158707927) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is N-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID158707927
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC NameN-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C1=CC(=O)C=C(N2CCOCC2)C1
InChIInChI=1S/C25H23F3N2O3/c1-16-5-6-20(29-24(32)17-3-2-4-19(11-17)25(26,27)28)14-23(16)18-12-21(15-22(31)13-18)30-7-9-33-10-8-30/h2-6,11,13-15H,7-10,12H2,1H3,(H,29,32)
InChIKeyWMVUBAWPPMJJNI-UHFFFAOYSA-N
XLogP4.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90407897
N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 138714306
N-[4-methyl-3-(5-methyl-2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296506
ethane;N-[4-methyl-3-(4-morpholin-4-yl-6-prop-1-en-2-ylpyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 144717584
N-[4-methyl-3-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 118887175
N-[4-methyl-3-(4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90456897
N-[3-[2-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90456682
4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90410070
N-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 123997717
ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 142464641
N-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
CID 135390522
N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 134609566

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 158707927) is N-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C1=CC(=O)C=C(N2CCOCC2)C1.
What is the InChIKey of N-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WMVUBAWPPMJJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-16-5-6-20(29-24(32)17-3-2-4-19(11-17)25(26,27)28)14-23(16)18-12-21(15-22(31)13-18)30-7-9-33-10-8-30/h2-6,11,13-15H,7-10,12H2,1H3,(H,29,32).
What are the key properties of N-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 456.46 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158707927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).