[(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate

C34H38F6N2O4 — CID 169018230

IUPAC[(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate
SMILESCCCCCC[C@H](OC(=O)c1cccc(-c2ccc(-c3cccc(C(=O)O[C@@H](CCCCCC)C(F)(F)F)n3)cc2)n1)C(F)(F)F
InChIInChI=1S/C34H38F6N2O4/c1-3-5-7-9-17-29(33(35,36)37)45-31(43)27-15-11-13-25(41-27)23-19-21-24(22-20-23)26-14-12-16-28(42-26)32(44)46-30(34(38,39)40)18-10-8-6-4-2/h11-16,19-22,29-30H,3-10,17-18H2,1-2H3/t29-,30-/m0/s1
InChIKeyBMTNKESSXAIXHV-KYJUHHDHSA-N
MW652.68 g/mol
LogP9.93
Rot. Bonds16

About [(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate

[(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate (PubChem CID 169018230) has the molecular formula C34H38F6N2O4 and a molecular weight of 652.68 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate
PubChem CID169018230
Molecular FormulaC34H38F6N2O4
Molecular Weight652.68 g/mol
Exact Mass652.27
IUPAC Name[(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate
SMILESCCCCCC[C@H](OC(=O)c1cccc(-c2ccc(-c3cccc(C(=O)O[C@@H](CCCCCC)C(F)(F)F)n3)cc2)n1)C(F)(F)F
InChIInChI=1S/C34H38F6N2O4/c1-3-5-7-9-17-29(33(35,36)37)45-31(43)27-15-11-13-25(41-27)23-19-21-24(22-20-23)26-14-12-16-28(42-26)32(44)46-30(34(38,39)40)18-10-8-6-4-2/h11-16,19-22,29-30H,3-10,17-18H2,1-2H3/t29-,30-/m0/s1
InChIKeyBMTNKESSXAIXHV-KYJUHHDHSA-N
XLogP9.93
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.68
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 6-(6-(7-Phenylheptanoyl)-pyridazin-3-yl)-picolinate
CID 24950528
(4-Methylphenyl)methyl quinoline-2-carboxylate
CID 2630702
[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574
Isobutyl 2-phenylethyl 2,6-pyridinedicarboxylate
CID 91703257
Propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate
CID 91758799
Dibenzylpyridine-2,6-dicarboxylate
CID 708731
Ethyl 5,6-diphenylpyridine-2-carboxylate
CID 14789610
1-[4-[[6-[[4-(2,2-Dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one
CID 10648682
Bis[[3-(trifluoromethyl)phenyl]methyl] 4-(hydroxymethyl)pyridine-2,6-dicarboxylate
CID 172443248
Ethyl 5-phenyl-3-propan-2-yl-6-(trifluoromethyl)pyridine-2-carboxylate
CID 12185225
Penicolinate A
CID 71521891
Methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate
CID 57346100

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of [(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate (CID 169018230) is [(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for [(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for [(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate is CCCCCC[C@H](OC(=O)c1cccc(-c2ccc(-c3cccc(C(=O)O[C@@H](CCCCCC)C(F)(F)F)n3)cc2)n1)C(F)(F)F.
What is the InChIKey of [(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate?
The InChIKey is BMTNKESSXAIXHV-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H38F6N2O4/c1-3-5-7-9-17-29(33(35,36)37)45-31(43)27-15-11-13-25(41-27)23-19-21-24(22-20-23)26-14-12-16-28(42-26)32(44)46-30(34(38,39)40)18-10-8-6-4-2/h11-16,19-22,29-30H,3-10,17-18H2,1-2H3/t29-,30-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate?
[(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate has a molecular weight of 652.68 g/mol, XLogP of 9.93, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 169018230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).