N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide

C23H19F4N3O3 — CID 123535023

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide
SMILESCCOC1=C(c2ccc(CC(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c(F)c2)C=NC(O)C1
InChIInChI=1S/C23H19F4N3O3/c1-2-33-20-10-21(31)29-12-17(20)13-3-4-14(19(24)7-13)8-22(32)30-16-6-5-15(11-28)18(9-16)23(25,26)27/h3-7,9,12,21,31H,2,8,10H2,1H3,(H,30,32)
InChIKeyLGRVJRILAHERRD-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.44
Rot. Bonds6

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide (PubChem CID 123535023) has the molecular formula C23H19F4N3O3 and a molecular weight of 461.42 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide
PubChem CID123535023
Molecular FormulaC23H19F4N3O3
Molecular Weight461.42 g/mol
Exact Mass461.14
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide
SMILESCCOC1=C(c2ccc(CC(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c(F)c2)C=NC(O)C1
InChIInChI=1S/C23H19F4N3O3/c1-2-33-20-10-21(31)29-12-17(20)13-3-4-14(19(24)7-13)8-22(32)30-16-6-5-15(11-28)18(9-16)23(25,26)27/h3-7,9,12,21,31H,2,8,10H2,1H3,(H,30,32)
InChIKeyLGRVJRILAHERRD-UHFFFAOYSA-N
XLogP4.44
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide (CID 123535023) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide is CCOC1=C(c2ccc(CC(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c(F)c2)C=NC(O)C1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide?
The InChIKey is LGRVJRILAHERRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O3/c1-2-33-20-10-21(31)29-12-17(20)13-3-4-14(19(24)7-13)8-22(32)30-16-6-5-15(11-28)18(9-16)23(25,26)27/h3-7,9,12,21,31H,2,8,10H2,1H3,(H,30,32).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide has a molecular weight of 461.42 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide is sourced from PubChem (CID 123535023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).