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

C100H139F9N12O9 — CID 158029493

IUPACtris(4-[2-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide);methane
SMILESC.CC(C)c1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(N)=O)CC2)[C@@H](C(C)(C)C)C1.CC(C)c1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(N)=O)CC2)[C@@H](C(C)(C)C)C1.CC(C)c1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(N)=O)CC2)[C@@H](C(C)(C)C)C1
InChIInChI=1S/3C33H45F3N4O3.CH4/c3*1-22(2)26-8-6-7-9-27(26)30(24-10-12-25(13-11-24)43-33(34,35)36)39-18-19-40(28(21-39)32(3,4)5)29(41)20-23-14-16-38(17-15-23)31(37)42;/h3*6-13,22-23,28,30H,14-21H2,1-5H3,(H2,37,42);1H4/t3*28-,30?;/m111./s1
InChIKeyFGZVSMIPAOPDTC-PDNHHDGOSA-N
MW1824.27 g/mol
LogP20.25
Rot. Bonds21

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

tris(4-[2-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide);methane (PubChem CID 158029493) has the molecular formula C100H139F9N12O9 and a molecular weight of 1824.27 g/mol. Its IUPAC name is tris(4-[2-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide);methane.

Molecular Properties

Compound Nametris(4-[2-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide);methane
PubChem CID158029493
Molecular FormulaC100H139F9N12O9
Molecular Weight1824.27 g/mol
Exact Mass1823.06
IUPAC Nametris(4-[2-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide);methane
SMILESC.CC(C)c1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(N)=O)CC2)[C@@H](C(C)(C)C)C1.CC(C)c1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(N)=O)CC2)[C@@H](C(C)(C)C)C1.CC(C)c1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(N)=O)CC2)[C@@H](C(C)(C)C)C1
InChIInChI=1S/3C33H45F3N4O3.CH4/c3*1-22(2)26-8-6-7-9-27(26)30(24-10-12-25(13-11-24)43-33(34,35)36)39-18-19-40(28(21-39)32(3,4)5)29(41)20-23-14-16-38(17-15-23)31(37)42;/h3*6-13,22-23,28,30H,14-21H2,1-5H3,(H2,37,42);1H4/t3*28-,30?;/m111./s1
InChIKeyFGZVSMIPAOPDTC-PDNHHDGOSA-N
XLogP20.25
TPSA237.33 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001824.27
LogP ≤ 520.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tris(4-[2-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide);methane?
The IUPAC name of tris(4-[2-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide);methane (CID 158029493) is tris(4-[2-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide);methane.
What is the SMILES notation for tris(4-[2-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide);methane?
The canonical SMILES for tris(4-[2-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide);methane is C.CC(C)c1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(N)=O)CC2)[C@@H](C(C)(C)C)C1.CC(C)c1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(N)=O)CC2)[C@@H](C(C)(C)C)C1.CC(C)c1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(N)=O)CC2)[C@@H](C(C)(C)C)C1.
What is the InChIKey of tris(4-[2-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide);methane?
The InChIKey is FGZVSMIPAOPDTC-PDNHHDGOSA-N. The full InChI is InChI=1S/3C33H45F3N4O3.CH4/c3*1-22(2)26-8-6-7-9-27(26)30(24-10-12-25(13-11-24)43-33(34,35)36)39-18-19-40(28(21-39)32(3,4)5)29(41)20-23-14-16-38(17-15-23)31(37)42;/h3*6-13,22-23,28,30H,14-21H2,1-5H3,(H2,37,42);1H4/t3*28-,30?;/m111./s1.
What are the key properties of tris(4-[2-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide);methane?
tris(4-[2-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide);methane has a molecular weight of 1824.27 g/mol, XLogP of 20.25, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-[2-[(2S)-2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide);methane is sourced from PubChem (CID 158029493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).