2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one

C32H42F3N3O3 — CID 20794644

IUPAC2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
SMILESCC(=O)N1CCC(C(C)C(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2C(C)(C)C)CC1
InChIInChI=1S/C32H42F3N3O3/c1-22(24-15-17-36(18-16-24)23(2)39)30(40)38-20-19-37(21-28(38)31(3,4)5)29(25-9-7-6-8-10-25)26-11-13-27(14-12-26)41-32(33,34)35/h6-14,22,24,28-29H,15-21H2,1-5H3
InChIKeyNOXMLVBWLXLVDY-UHFFFAOYSA-N
MW573.70 g/mol
LogP6.13
Rot. Bonds6

About 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one

2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 20794644) has the molecular formula C32H42F3N3O3 and a molecular weight of 573.70 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
PubChem CID20794644
Molecular FormulaC32H42F3N3O3
Molecular Weight573.70 g/mol
Exact Mass573.32
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
SMILESCC(=O)N1CCC(C(C)C(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2C(C)(C)C)CC1
InChIInChI=1S/C32H42F3N3O3/c1-22(24-15-17-36(18-16-24)23(2)39)30(40)38-20-19-37(21-28(38)31(3,4)5)29(25-9-7-6-8-10-25)26-11-13-27(14-12-26)41-32(33,34)35/h6-14,22,24,28-29H,15-21H2,1-5H3
InChIKeyNOXMLVBWLXLVDY-UHFFFAOYSA-N
XLogP6.13
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 10030706
tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 23536847
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-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 162549356
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 20794645
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
5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide
CID 142219993
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220141
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 20794437
1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794448
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
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058914

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one (CID 20794644) is 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one is CC(=O)N1CCC(C(C)C(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2C(C)(C)C)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is NOXMLVBWLXLVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F3N3O3/c1-22(24-15-17-36(18-16-24)23(2)39)30(40)38-20-19-37(21-28(38)31(3,4)5)29(25-9-7-6-8-10-25)26-11-13-27(14-12-26)41-32(33,34)35/h6-14,22,24,28-29H,15-21H2,1-5H3.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one?
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 573.70 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 20794644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).