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

C103H142F9N9O9 — CID 158438460

IUPACtris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone);methane
SMILESC.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
InChIInChI=1S/3C34H46F3N3O3.CH4/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;1H4/t3*30-,32?;/m111./s1
InChIKeyHCNCPJIAFZKMMW-RLQYVXPPSA-N
MW1821.30 g/mol
LogP21.65
Rot. Bonds21

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

tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone);methane (PubChem CID 158438460) has the molecular formula C103H142F9N9O9 and a molecular weight of 1821.30 g/mol. Its IUPAC name is tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone);methane.

Molecular Properties

Compound Nametris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone);methane
PubChem CID158438460
Molecular FormulaC103H142F9N9O9
Molecular Weight1821.30 g/mol
Exact Mass1820.08
IUPAC Nametris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone);methane
SMILESC.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
InChIInChI=1S/3C34H46F3N3O3.CH4/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;1H4/t3*30-,32?;/m111./s1
InChIKeyHCNCPJIAFZKMMW-RLQYVXPPSA-N
XLogP21.65
TPSA159.27 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001821.30
LogP ≤ 521.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone);methane?
The IUPAC name of tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone);methane (CID 158438460) is tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone);methane.
What is the SMILES notation for tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone);methane?
The canonical SMILES for tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone);methane is C.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 tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone);methane?
The InChIKey is HCNCPJIAFZKMMW-RLQYVXPPSA-N. The full InChI is InChI=1S/3C34H46F3N3O3.CH4/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;1H4/t3*30-,32?;/m111./s1.
What are the key properties of tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone);methane?
tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone);methane has a molecular weight of 1821.30 g/mol, XLogP of 21.65, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone);methane is sourced from PubChem (CID 158438460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).