1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone

C30H41F3N4O2 — CID 154536974

IUPAC1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCCc1ccc(C(c2ccc(OC(F)(F)F)cc2)N2CCN(C(=O)CC3CCNCC3)C(C(C)(C)C)C2)nc1
InChIInChI=1S/C30H41F3N4O2/c1-5-21-6-11-25(35-19-21)28(23-7-9-24(10-8-23)39-30(31,32)33)36-16-17-37(26(20-36)29(2,3)4)27(38)18-22-12-14-34-15-13-22/h6-11,19,22,26,28,34H,5,12-18,20H2,1-4H3
InChIKeyAINOIGYXQLORKN-UHFFFAOYSA-N
MW546.68 g/mol
LogP5.58
Rot. Bonds7

About 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone

1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 154536974) has the molecular formula C30H41F3N4O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
PubChem CID154536974
Molecular FormulaC30H41F3N4O2
Molecular Weight546.68 g/mol
Exact Mass546.32
IUPAC Name1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCCc1ccc(C(c2ccc(OC(F)(F)F)cc2)N2CCN(C(=O)CC3CCNCC3)C(C(C)(C)C)C2)nc1
InChIInChI=1S/C30H41F3N4O2/c1-5-21-6-11-25(35-19-21)28(23-7-9-24(10-8-23)39-30(31,32)33)36-16-17-37(26(20-36)29(2,3)4)27(38)18-22-12-14-34-15-13-22/h6-11,19,22,26,28,34H,5,12-18,20H2,1-4H3
InChIKeyAINOIGYXQLORKN-UHFFFAOYSA-N
XLogP5.58
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 142220142
1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794448
1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794499
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 162549356
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
bis[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 162219949
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
2-(1-acetylpiperidin-4-yl)-1-[2-fluoro-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 142220126
4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10230784
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 20794644
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 20794645
5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide
CID 142219993

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone (CID 154536974) is 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone is CCc1ccc(C(c2ccc(OC(F)(F)F)cc2)N2CCN(C(=O)CC3CCNCC3)C(C(C)(C)C)C2)nc1.
What is the InChIKey of 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The InChIKey is AINOIGYXQLORKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N4O2/c1-5-21-6-11-25(35-19-21)28(23-7-9-24(10-8-23)39-30(31,32)33)36-16-17-37(26(20-36)29(2,3)4)27(38)18-22-12-14-34-15-13-22/h6-11,19,22,26,28,34H,5,12-18,20H2,1-4H3.
What are the key properties of 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 546.68 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 154536974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).