2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone

C28H32ClF3N2O4 — CID 110080569

IUPAC2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(OCC2(CC(=O)N3CCCCC3)CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)ccc1Cl
InChIInChI=1S/C28H32ClF3N2O4/c1-20-17-23(9-10-24(20)29)37-19-27(18-25(35)33-13-3-2-4-14-33)11-15-34(16-12-27)26(36)21-5-7-22(8-6-21)38-28(30,31)32/h5-10,17H,2-4,11-16,18-19H2,1H3
InChIKeyWTMLGDBGVICABA-UHFFFAOYSA-N
MW553.02 g/mol
LogP6.25
Rot. Bonds7

About 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 110080569) has the molecular formula C28H32ClF3N2O4 and a molecular weight of 553.02 g/mol. Its IUPAC name is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID110080569
Molecular FormulaC28H32ClF3N2O4
Molecular Weight553.02 g/mol
Exact Mass552.20
IUPAC Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(OCC2(CC(=O)N3CCCCC3)CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)ccc1Cl
InChIInChI=1S/C28H32ClF3N2O4/c1-20-17-23(9-10-24(20)29)37-19-27(18-25(35)33-13-3-2-4-14-33)11-15-34(16-12-27)26(36)21-5-7-22(8-6-21)38-28(30,31)32/h5-10,17H,2-4,11-16,18-19H2,1H3
InChIKeyWTMLGDBGVICABA-UHFFFAOYSA-N
XLogP6.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.02
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080830
2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080555
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-dichlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080574
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080592
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080576
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124963761
2-[4-benzoyl-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 132767864
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959001
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081641
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 124947959
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080610

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone (CID 110080569) is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone is Cc1cc(OCC2(CC(=O)N3CCCCC3)CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)ccc1Cl.
What is the InChIKey of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is WTMLGDBGVICABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N2O4/c1-20-17-23(9-10-24(20)29)37-19-27(18-25(35)33-13-3-2-4-14-33)11-15-34(16-12-27)26(36)21-5-7-22(8-6-21)38-28(30,31)32/h5-10,17H,2-4,11-16,18-19H2,1H3.
What are the key properties of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 553.02 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110080569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).