N-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide

C42H44F3N7O6 — CID 146432826

IUPACN-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide
SMILESCC1(C)[C@](C)(NC(=O)c2ccc(CCCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)C[C@@]1(C)Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C42H44F3N7O6/c1-39(2)40(3,24-41(39,4)58-28-10-8-26(22-46)31(21-28)42(43,44)45)49-35(54)32-12-7-25(23-47-32)6-5-15-50-16-18-51(19-17-50)27-9-11-29-30(20-27)38(57)52(37(29)56)33-13-14-34(53)48-36(33)55/h7-12,20-21,23,33H,5-6,13-19,24H2,1-4H3,(H,49,54)(H,48,53,55)/t33?,40-,41-/m1/s1
InChIKeyQMGDEGYCXGEXRD-CZEFOFHISA-N
MW799.85 g/mol
LogP4.88
Rot. Bonds10

About N-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide

N-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide (PubChem CID 146432826) has the molecular formula C42H44F3N7O6 and a molecular weight of 799.85 g/mol. Its IUPAC name is N-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide
PubChem CID146432826
Molecular FormulaC42H44F3N7O6
Molecular Weight799.85 g/mol
Exact Mass799.33
IUPAC NameN-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide
SMILESCC1(C)[C@](C)(NC(=O)c2ccc(CCCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)C[C@@]1(C)Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C42H44F3N7O6/c1-39(2)40(3,24-41(39,4)58-28-10-8-26(22-46)31(21-28)42(43,44)45)49-35(54)32-12-7-25(23-47-32)6-5-15-50-16-18-51(19-17-50)27-9-11-29-30(20-27)38(57)52(37(29)56)33-13-14-34(53)48-36(33)55/h7-12,20-21,23,33H,5-6,13-19,24H2,1-4H3,(H,49,54)(H,48,53,55)/t33?,40-,41-/m1/s1
InChIKeyQMGDEGYCXGEXRD-CZEFOFHISA-N
XLogP4.88
TPSA165.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500799.85
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide?
The IUPAC name of N-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide (CID 146432826) is N-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide is CC1(C)[C@](C)(NC(=O)c2ccc(CCCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)C[C@@]1(C)Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide?
The InChIKey is QMGDEGYCXGEXRD-CZEFOFHISA-N. The full InChI is InChI=1S/C42H44F3N7O6/c1-39(2)40(3,24-41(39,4)58-28-10-8-26(22-46)31(21-28)42(43,44)45)49-35(54)32-12-7-25(23-47-32)6-5-15-50-16-18-51(19-17-50)27-9-11-29-30(20-27)38(57)52(37(29)56)33-13-14-34(53)48-36(33)55/h7-12,20-21,23,33H,5-6,13-19,24H2,1-4H3,(H,49,54)(H,48,53,55)/t33?,40-,41-/m1/s1.
What are the key properties of N-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide?
N-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide has a molecular weight of 799.85 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,2,3-tetramethylcyclobutyl]-5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 146432826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).