2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone

C34H46F3N3O4 — CID 162549356

IUPAC2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCCCOc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(C)=O)CC2)[C@@H](C(C)(C)C)C1
InChIInChI=1S/C34H46F3N3O4/c1-6-21-43-29-10-8-7-9-28(29)32(26-11-13-27(14-12-26)44-34(35,36)37)39-19-20-40(30(23-39)33(3,4)5)31(42)22-25-15-17-38(18-16-25)24(2)41/h7-14,25,30,32H,6,15-23H2,1-5H3/t30-,32?/m1/s1
InChIKeyMOJXPYJEYGSXTI-VETVTEPKSA-N
MW617.75 g/mol
LogP6.67
Rot. Bonds9

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 162549356) has the molecular formula C34H46F3N3O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID162549356
Molecular FormulaC34H46F3N3O4
Molecular Weight617.75 g/mol
Exact Mass617.34
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCCCOc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(C)=O)CC2)[C@@H](C(C)(C)C)C1
InChIInChI=1S/C34H46F3N3O4/c1-6-21-43-29-10-8-7-9-28(29)32(26-11-13-27(14-12-26)44-34(35,36)37)39-19-20-40(30(23-39)33(3,4)5)31(42)22-25-15-17-38(18-16-25)24(2)41/h7-14,25,30,32H,6,15-23H2,1-5H3/t30-,32?/m1/s1
InChIKeyMOJXPYJEYGSXTI-VETVTEPKSA-N
XLogP6.67
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794448
bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)
CID 159244615
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3-ethoxy-4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220236
2-(1-acetylpiperidin-4-yl)-1-[2-fluoro-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 142220126
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 20794645
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 20794644
(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 10030706
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 20794437
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058801
1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 154536974
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone
CID 142219796
tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 58591083

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone (CID 162549356) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone is CCCOc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(C)=O)CC2)[C@@H](C(C)(C)C)C1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is MOJXPYJEYGSXTI-VETVTEPKSA-N. The full InChI is InChI=1S/C34H46F3N3O4/c1-6-21-43-29-10-8-7-9-28(29)32(26-11-13-27(14-12-26)44-34(35,36)37)39-19-20-40(30(23-39)33(3,4)5)31(42)22-25-15-17-38(18-16-25)24(2)41/h7-14,25,30,32H,6,15-23H2,1-5H3/t30-,32?/m1/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 617.75 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 162549356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).