2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone

C28H31F6N3O3 — CID 86606833

IUPAC2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(=O)N2CC[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1
InChIInChI=1S/C28H31F6N3O3/c1-19(38)36-11-9-35(10-12-36)17-26(39)37-8-7-25(24(16-37)21-5-3-2-4-6-21)40-18-20-13-22(27(29,30)31)15-23(14-20)28(32,33)34/h2-6,13-15,24-25H,7-12,16-18H2,1H3/t24?,25-/m0/s1
InChIKeyJKSLPHXKWCDALD-BBMPLOMVSA-N
MW571.56 g/mol
LogP4.79
Rot. Bonds6

About 2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone

2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone (PubChem CID 86606833) has the molecular formula C28H31F6N3O3 and a molecular weight of 571.56 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
PubChem CID86606833
Molecular FormulaC28H31F6N3O3
Molecular Weight571.56 g/mol
Exact Mass571.23
IUPAC Name2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(=O)N2CC[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1
InChIInChI=1S/C28H31F6N3O3/c1-19(38)36-11-9-35(10-12-36)17-26(39)37-8-7-25(24(16-37)21-5-3-2-4-6-21)40-18-20-13-22(27(29,30)31)15-23(14-20)28(32,33)34/h2-6,13-15,24-25H,7-12,16-18H2,1H3/t24?,25-/m0/s1
InChIKeyJKSLPHXKWCDALD-BBMPLOMVSA-N
XLogP4.79
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606806
1-[4-[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 87677296
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]acetamide
CID 87675846
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenyl-N-propylpiperidine-1-carboxamide
CID 87676901
[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 87678551
N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide
CID 87795238
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
CID 87677853
[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone
CID 143258439
1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 69061936
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone
CID 11584639
[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 11548035

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone (CID 86606833) is 2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone is CC(=O)N1CCN(CC(=O)N2CC[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone?
The InChIKey is JKSLPHXKWCDALD-BBMPLOMVSA-N. The full InChI is InChI=1S/C28H31F6N3O3/c1-19(38)36-11-9-35(10-12-36)17-26(39)37-8-7-25(24(16-37)21-5-3-2-4-6-21)40-18-20-13-22(27(29,30)31)15-23(14-20)28(32,33)34/h2-6,13-15,24-25H,7-12,16-18H2,1H3/t24?,25-/m0/s1.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone?
2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone has a molecular weight of 571.56 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone is sourced from PubChem (CID 86606833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).