ethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate

C25H28F3NO3 — CID 58238924

IUPACethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C25H28F3NO3/c1-4-31-23(30)19-10-11-24(29-15-19,21-8-6-5-7-9-21)16-32-18(3)20-12-17(2)13-22(14-20)25(26,27)28/h5-10,12-14,18,29H,4,11,15-16H2,1-3H3/t18-,24-/m1/s1
InChIKeyLXSQPJJRCQTFGX-HOYKHHGWSA-N
MW447.50 g/mol
LogP5.47
Rot. Bonds7

About ethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate

ethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate (PubChem CID 58238924) has the molecular formula C25H28F3NO3 and a molecular weight of 447.50 g/mol. Its IUPAC name is ethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate
PubChem CID58238924
Molecular FormulaC25H28F3NO3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Nameethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C25H28F3NO3/c1-4-31-23(30)19-10-11-24(29-15-19,21-8-6-5-7-9-21)16-32-18(3)20-12-17(2)13-22(14-20)25(26,27)28/h5-10,12-14,18,29H,4,11,15-16H2,1-3H3/t18-,24-/m1/s1
InChIKeyLXSQPJJRCQTFGX-HOYKHHGWSA-N
XLogP5.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate (CID 58238924) is ethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)C1=CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1.
What is the InChIKey of ethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is LXSQPJJRCQTFGX-HOYKHHGWSA-N. The full InChI is InChI=1S/C25H28F3NO3/c1-4-31-23(30)19-10-11-24(29-15-19,21-8-6-5-7-9-21)16-32-18(3)20-12-17(2)13-22(14-20)25(26,27)28/h5-10,12-14,18,29H,4,11,15-16H2,1-3H3/t18-,24-/m1/s1.
What are the key properties of ethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate?
ethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 58238924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).