2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone

C26H28ClF3N2O4 — CID 110079902

IUPAC2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone
SMILESO=C(CC1(COc2cccc(Cl)c2)CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1
InChIInChI=1S/C26H28ClF3N2O4/c27-21-5-2-6-22(16-21)36-18-25(17-23(33)31-11-13-35-14-12-31)7-9-32(10-8-25)24(34)19-3-1-4-20(15-19)26(28,29)30/h1-6,15-16H,7-14,17-18H2
InChIKeyGMLZJECPBPVAHQ-UHFFFAOYSA-N
MW524.97 g/mol
LogP4.91
Rot. Bonds6

About 2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone

2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone (PubChem CID 110079902) has the molecular formula C26H28ClF3N2O4 and a molecular weight of 524.97 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone
PubChem CID110079902
Molecular FormulaC26H28ClF3N2O4
Molecular Weight524.97 g/mol
Exact Mass524.17
IUPAC Name2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone
SMILESO=C(CC1(COc2cccc(Cl)c2)CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1
InChIInChI=1S/C26H28ClF3N2O4/c27-21-5-2-6-22(16-21)36-18-25(17-23(33)31-11-13-35-14-12-31)7-9-32(10-8-25)24(34)19-3-1-4-20(15-19)26(28,29)30/h1-6,15-16H,7-14,17-18H2
InChIKeyGMLZJECPBPVAHQ-UHFFFAOYSA-N
XLogP4.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.97
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-chlorobenzoyl)-4-[(3-chlorophenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079907
2-[4-[(3-chlorophenoxy)methyl]-1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079915
2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079910
2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110081704
2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080610
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079935
1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 110079921
2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132773928
2-[2-[(3-chlorophenoxy)methyl]-4-(pyrimidine-5-carbonyl)morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132773124
2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124957656
2-[2-[(3-chlorophenoxy)methyl]-4-[4-(dimethylamino)benzoyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132780544
2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079815

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone (CID 110079902) is 2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone is O=C(CC1(COc2cccc(Cl)c2)CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1.
What is the InChIKey of 2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone?
The InChIKey is GMLZJECPBPVAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N2O4/c27-21-5-2-6-22(16-21)36-18-25(17-23(33)31-11-13-35-14-12-31)7-9-32(10-8-25)24(34)19-3-1-4-20(15-19)26(28,29)30/h1-6,15-16H,7-14,17-18H2.
What are the key properties of 2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone?
2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone has a molecular weight of 524.97 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110079902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).