5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide

C30H41F3N4O3 — CID 142219993

IUPAC5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide
SMILESCNCCC(CC(N)=O)CC(=O)N1CCN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CC1C(C)(C)C
InChIInChI=1S/C30H41F3N4O3/c1-29(2,3)25-20-36(16-17-37(25)27(39)19-21(14-15-35-4)18-26(34)38)28(22-8-6-5-7-9-22)23-10-12-24(13-11-23)40-30(31,32)33/h5-13,21,25,28,35H,14-20H2,1-4H3,(H2,34,38)
InChIKeyKPCVPLSVTYKHIL-UHFFFAOYSA-N
MW562.68 g/mol
LogP4.72
Rot. Bonds11

About 5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide

5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide (PubChem CID 142219993) has the molecular formula C30H41F3N4O3 and a molecular weight of 562.68 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide.

Molecular Properties

Compound Name5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide
PubChem CID142219993
Molecular FormulaC30H41F3N4O3
Molecular Weight562.68 g/mol
Exact Mass562.31
IUPAC Name5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide
SMILESCNCCC(CC(N)=O)CC(=O)N1CCN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CC1C(C)(C)C
InChIInChI=1S/C30H41F3N4O3/c1-29(2,3)25-20-36(16-17-37(25)27(39)19-21(14-15-35-4)18-26(34)38)28(22-8-6-5-7-9-22)23-10-12-24(13-11-23)40-30(31,32)33/h5-13,21,25,28,35H,14-20H2,1-4H3,(H2,34,38)
InChIKeyKPCVPLSVTYKHIL-UHFFFAOYSA-N
XLogP4.72
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.68
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 20794644
tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 23536847
1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794448
4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 20794826
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
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
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
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
4-[amino(phenyl)methyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 175741805

Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide?
The IUPAC name of 5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide (CID 142219993) is 5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide.
What is the SMILES notation for 5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide?
The canonical SMILES for 5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide is CNCCC(CC(N)=O)CC(=O)N1CCN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CC1C(C)(C)C.
What is the InChIKey of 5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide?
The InChIKey is KPCVPLSVTYKHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N4O3/c1-29(2,3)25-20-36(16-17-37(25)27(39)19-21(14-15-35-4)18-26(34)38)28(22-8-6-5-7-9-22)23-10-12-24(13-11-23)40-30(31,32)33/h5-13,21,25,28,35H,14-20H2,1-4H3,(H2,34,38).
What are the key properties of 5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide?
5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide has a molecular weight of 562.68 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide is sourced from PubChem (CID 142219993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).