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

C102H138F9N9O9 — CID 158598461

IUPAC2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccccc3C(C)C)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccccc3C(C)C)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccccc3C(C)C)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/3C34H46F3N3O3/c3*1-23(2)28-9-7-8-10-29(28)32(26-11-13-27(14-12-26)43-34(35,36)37)39-19-20-40(30(22-39)33(4,5)6)31(42)21-25-15-17-38(18-16-25)24(3)41/h3*7-14,23,25,30,32H,15-22H2,1-6H3/t3*30-,32?/m111/s1
InChIKeyHVIBBQKFZHAFBE-XPFAIDKVSA-N
MW1805.26 g/mol
LogP21.02
Rot. Bonds21

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

2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 158598461) has the molecular formula C102H138F9N9O9 and a molecular weight of 1805.26 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID158598461
Molecular FormulaC102H138F9N9O9
Molecular Weight1805.26 g/mol
Exact Mass1804.05
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccccc3C(C)C)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccccc3C(C)C)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccccc3C(C)C)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/3C34H46F3N3O3/c3*1-23(2)28-9-7-8-10-29(28)32(26-11-13-27(14-12-26)43-34(35,36)37)39-19-20-40(30(22-39)33(4,5)6)31(42)21-25-15-17-38(18-16-25)24(3)41/h3*7-14,23,25,30,32H,15-22H2,1-6H3/t3*30-,32?/m111/s1
InChIKeyHVIBBQKFZHAFBE-XPFAIDKVSA-N
XLogP21.02
TPSA159.27 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001805.26
LogP ≤ 521.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone (CID 158598461) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[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-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccccc3C(C)C)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccccc3C(C)C)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccccc3C(C)C)C[C@@H]2C(C)(C)C)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is HVIBBQKFZHAFBE-XPFAIDKVSA-N. The full InChI is InChI=1S/3C34H46F3N3O3/c3*1-23(2)28-9-7-8-10-29(28)32(26-11-13-27(14-12-26)43-34(35,36)37)39-19-20-40(30(22-39)33(4,5)6)31(42)21-25-15-17-38(18-16-25)24(3)41/h3*7-14,23,25,30,32H,15-22H2,1-6H3/t3*30-,32?/m111/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 1805.26 g/mol, XLogP of 21.02, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158598461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).