methyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate

C16H15F3N2O4 — CID 154815723

IUPACmethyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)[C@H]1C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,12-13H,1-3H3/t12-,13+/m0/s1
InChIKeyCISUZKOUCWOSKQ-QWHCGFSZSA-N
MW356.30 g/mol
LogP3.56
Rot. Bonds3

About methyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate

methyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate (PubChem CID 154815723) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is methyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate
PubChem CID154815723
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Namemethyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)[C@H]1C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,12-13H,1-3H3/t12-,13+/m0/s1
InChIKeyCISUZKOUCWOSKQ-QWHCGFSZSA-N
XLogP3.56
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate (CID 154815723) is methyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate is COC(=O)[C@H]1C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of methyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate?
The InChIKey is CISUZKOUCWOSKQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,12-13H,1-3H3/t12-,13+/m0/s1.
What are the key properties of methyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate?
methyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate has a molecular weight of 356.30 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 154815723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).