2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

C25H31ClF3N5O4 — CID 132769441

IUPAC2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(OCC2(CC(=O)N3CCN(C)CC3)CN(C(=O)Cn3cc(C(F)(F)F)cn3)CCO2)ccc1Cl
InChIInChI=1S/C25H31ClF3N5O4/c1-18-11-20(3-4-21(18)26)37-17-24(12-22(35)32-7-5-31(2)6-8-32)16-33(9-10-38-24)23(36)15-34-14-19(13-30-34)25(27,28)29/h3-4,11,13-14H,5-10,12,15-17H2,1-2H3
InChIKeySEJGUTWHFVVQFJ-UHFFFAOYSA-N
MW558.00 g/mol
LogP2.70
Rot. Bonds7

About 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 132769441) has the molecular formula C25H31ClF3N5O4 and a molecular weight of 558.00 g/mol. Its IUPAC name is 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID132769441
Molecular FormulaC25H31ClF3N5O4
Molecular Weight558.00 g/mol
Exact Mass557.20
IUPAC Name2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(OCC2(CC(=O)N3CCN(C)CC3)CN(C(=O)Cn3cc(C(F)(F)F)cn3)CCO2)ccc1Cl
InChIInChI=1S/C25H31ClF3N5O4/c1-18-11-20(3-4-21(18)26)37-17-24(12-22(35)32-7-5-31(2)6-8-32)16-33(9-10-38-24)23(36)15-34-14-19(13-30-34)25(27,28)29/h3-4,11,13-14H,5-10,12,15-17H2,1-2H3
InChIKeySEJGUTWHFVVQFJ-UHFFFAOYSA-N
XLogP2.70
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.00
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(2-methylphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 132769134
2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 132769326
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one
CID 132768683
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4-fluoro-N-methylanilino)propan-1-one
CID 132769464
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one
CID 132769468
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one
CID 132767334
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-cyclopentylpropan-1-one
CID 132768348
2-[4-benzoyl-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 132767864
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080855
1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]pentan-1-one
CID 110081323
2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124957656
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080830

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 132769441) is 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)CN(C(=O)Cn3cc(C(F)(F)F)cn3)CCO2)ccc1Cl.
What is the InChIKey of 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is SEJGUTWHFVVQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF3N5O4/c1-18-11-20(3-4-21(18)26)37-17-24(12-22(35)32-7-5-31(2)6-8-32)16-33(9-10-38-24)23(36)15-34-14-19(13-30-34)25(27,28)29/h3-4,11,13-14H,5-10,12,15-17H2,1-2H3.
What are the key properties of 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 558.00 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 132769441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).