[(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate

C34H41F3N2O4 — CID 170080532

IUPAC[(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](CCCCCC)C(F)(F)F)nc3)cc2)cn1
InChIInChI=1S/C34H41F3N2O4/c1-4-6-8-10-12-24(3)42-32(40)29-20-18-27(22-38-29)25-14-16-26(17-15-25)28-19-21-30(39-23-28)33(41)43-31(34(35,36)37)13-11-9-7-5-2/h14-24,31H,4-13H2,1-3H3/t24-,31+/m1/s1
InChIKeyQWSCIYJZWOEYSO-XJFCNFDWSA-N
MW598.71 g/mol
LogP9.38
Rot. Bonds16

About [(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate

[(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate (PubChem CID 170080532) has the molecular formula C34H41F3N2O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is [(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
PubChem CID170080532
Molecular FormulaC34H41F3N2O4
Molecular Weight598.71 g/mol
Exact Mass598.30
IUPAC Name[(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](CCCCCC)C(F)(F)F)nc3)cc2)cn1
InChIInChI=1S/C34H41F3N2O4/c1-4-6-8-10-12-24(3)42-32(40)29-20-18-27(22-38-29)25-14-16-26(17-15-25)28-19-21-30(39-23-28)33(41)43-31(34(35,36)37)13-11-9-7-5-2/h14-24,31H,4-13H2,1-3H3/t24-,31+/m1/s1
InChIKeyQWSCIYJZWOEYSO-XJFCNFDWSA-N
XLogP9.38
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of [(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate (CID 170080532) is [(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for [(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for [(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate is CCCCCC[C@@H](C)OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](CCCCCC)C(F)(F)F)nc3)cc2)cn1.
What is the InChIKey of [(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?
The InChIKey is QWSCIYJZWOEYSO-XJFCNFDWSA-N. The full InChI is InChI=1S/C34H41F3N2O4/c1-4-6-8-10-12-24(3)42-32(40)29-20-18-27(22-38-29)25-14-16-26(17-15-25)28-19-21-30(39-23-28)33(41)43-31(34(35,36)37)13-11-9-7-5-2/h14-24,31H,4-13H2,1-3H3/t24-,31+/m1/s1.
What are the key properties of [(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?
[(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate has a molecular weight of 598.71 g/mol, XLogP of 9.38, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170080532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).