benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate

C30H27F6NO3 — CID 58633913

IUPACbenzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC=CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H27F6NO3/c1-21(23-16-25(29(31,32)33)18-26(17-23)30(34,35)36)40-20-28(24-12-6-3-7-13-24)14-8-9-15-37(28)27(38)39-19-22-10-4-2-5-11-22/h2-7,9-13,15-18,21H,8,14,19-20H2,1H3/t21-,28-/m1/s1
InChIKeyAIWAGJRRWAEYMK-LYZGTLIUSA-N
MW563.54 g/mol
LogP8.64
Rot. Bonds7

About benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate

benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate (PubChem CID 58633913) has the molecular formula C30H27F6NO3 and a molecular weight of 563.54 g/mol. Its IUPAC name is benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate
PubChem CID58633913
Molecular FormulaC30H27F6NO3
Molecular Weight563.54 g/mol
Exact Mass563.19
IUPAC Namebenzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC=CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H27F6NO3/c1-21(23-16-25(29(31,32)33)18-26(17-23)30(34,35)36)40-20-28(24-12-6-3-7-13-24)14-8-9-15-37(28)27(38)39-19-22-10-4-2-5-11-22/h2-7,9-13,15-18,21H,8,14,19-20H2,1H3/t21-,28-/m1/s1
InChIKeyAIWAGJRRWAEYMK-LYZGTLIUSA-N
XLogP8.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate (CID 58633913) is benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate is C[C@@H](OC[C@@]1(c2ccccc2)CCC=CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate?
The InChIKey is AIWAGJRRWAEYMK-LYZGTLIUSA-N. The full InChI is InChI=1S/C30H27F6NO3/c1-21(23-16-25(29(31,32)33)18-26(17-23)30(34,35)36)40-20-28(24-12-6-3-7-13-24)14-8-9-15-37(28)27(38)39-19-22-10-4-2-5-11-22/h2-7,9-13,15-18,21H,8,14,19-20H2,1H3/t21-,28-/m1/s1.
What are the key properties of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate?
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate has a molecular weight of 563.54 g/mol, XLogP of 8.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3,4-dihydropyridine-1-carboxylate is sourced from PubChem (CID 58633913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).