2-(1-acetylpiperidin-4-yl)-1-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone

C30H38BrF3N4O2 — CID 20794609

IUPAC2-(1-acetylpiperidin-4-yl)-1-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(Br)cn3)CC2C(C)(C)C)CC1
InChIInChI=1S/C30H38BrF3N4O2/c1-20(39)36-13-11-21(12-14-36)17-27(40)38-16-15-37(19-26(38)29(2,3)4)28(25-10-9-24(31)18-35-25)22-5-7-23(8-6-22)30(32,33)34/h5-10,18,21,26,28H,11-17,19H2,1-4H3
InChIKeyFAOGDBGLRFPULN-UHFFFAOYSA-N
MW623.56 g/mol
LogP6.16
Rot. Bonds5

About 2-(1-acetylpiperidin-4-yl)-1-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone (PubChem CID 20794609) has the molecular formula C30H38BrF3N4O2 and a molecular weight of 623.56 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone
PubChem CID20794609
Molecular FormulaC30H38BrF3N4O2
Molecular Weight623.56 g/mol
Exact Mass622.21
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(Br)cn3)CC2C(C)(C)C)CC1
InChIInChI=1S/C30H38BrF3N4O2/c1-20(39)36-13-11-21(12-14-36)17-27(40)38-16-15-37(19-26(38)29(2,3)4)28(25-10-9-24(31)18-35-25)22-5-7-23(8-6-22)30(32,33)34/h5-10,18,21,26,28H,11-17,19H2,1-4H3
InChIKeyFAOGDBGLRFPULN-UHFFFAOYSA-N
XLogP6.16
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.56
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone (CID 20794609) is 2-(1-acetylpiperidin-4-yl)-1-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(Br)cn3)CC2C(C)(C)C)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone?
The InChIKey is FAOGDBGLRFPULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrF3N4O2/c1-20(39)36-13-11-21(12-14-36)17-27(40)38-16-15-37(19-26(38)29(2,3)4)28(25-10-9-24(31)18-35-25)22-5-7-23(8-6-22)30(32,33)34/h5-10,18,21,26,28H,11-17,19H2,1-4H3.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone?
2-(1-acetylpiperidin-4-yl)-1-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone has a molecular weight of 623.56 g/mol, XLogP of 6.16, 5 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-[4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]ethanone is sourced from PubChem (CID 20794609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).