[5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate

C27H20F3NO4 — CID 70571986

IUPAC[5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
SMILESCC1=C(OC(=O)O)C(c2ccccc2C(F)(F)F)C(C(=O)c2ccccc2)=C(c2ccccc2)N1
InChIInChI=1S/C27H20F3NO4/c1-16-25(35-26(33)34)21(19-14-8-9-15-20(19)27(28,29)30)22(24(32)18-12-6-3-7-13-18)23(31-16)17-10-4-2-5-11-17/h2-15,21,31H,1H3,(H,33,34)
InChIKeyLSTBNHAWXJENMX-UHFFFAOYSA-N
MW479.45 g/mol
LogP6.61
Rot. Bonds5

About [5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate

[5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate (PubChem CID 70571986) has the molecular formula C27H20F3NO4 and a molecular weight of 479.45 g/mol. Its IUPAC name is [5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
PubChem CID70571986
Molecular FormulaC27H20F3NO4
Molecular Weight479.45 g/mol
Exact Mass479.13
IUPAC Name[5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
SMILESCC1=C(OC(=O)O)C(c2ccccc2C(F)(F)F)C(C(=O)c2ccccc2)=C(c2ccccc2)N1
InChIInChI=1S/C27H20F3NO4/c1-16-25(35-26(33)34)21(19-14-8-9-15-20(19)27(28,29)30)22(24(32)18-12-6-3-7-13-18)23(31-16)17-10-4-2-5-11-17/h2-15,21,31H,1H3,(H,33,34)
InChIKeyLSTBNHAWXJENMX-UHFFFAOYSA-N
XLogP6.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate?
The IUPAC name of [5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate (CID 70571986) is [5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate.
What is the SMILES notation for [5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate?
The canonical SMILES for [5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate is CC1=C(OC(=O)O)C(c2ccccc2C(F)(F)F)C(C(=O)c2ccccc2)=C(c2ccccc2)N1.
What is the InChIKey of [5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate?
The InChIKey is LSTBNHAWXJENMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO4/c1-16-25(35-26(33)34)21(19-14-8-9-15-20(19)27(28,29)30)22(24(32)18-12-6-3-7-13-18)23(31-16)17-10-4-2-5-11-17/h2-15,21,31H,1H3,(H,33,34).
What are the key properties of [5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate?
[5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate has a molecular weight of 479.45 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70571986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).