N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide

C23H18F4N2O3 — CID 89092657

IUPACN-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCCOc1ncc(-c2cccc(C=O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C23H18F4N2O3/c1-2-32-22-17(9-16(11-29-22)15-5-3-4-14(8-15)13-30)12-28-21(31)19-7-6-18(10-20(19)24)23(25,26)27/h3-11,13H,2,12H2,1H3,(H,28,31)
InChIKeyXGBWNTBDDUIRKX-UHFFFAOYSA-N
MW446.40 g/mol
LogP5.05
Rot. Bonds7

About N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide

N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 89092657) has the molecular formula C23H18F4N2O3 and a molecular weight of 446.40 g/mol. Its IUPAC name is N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide
PubChem CID89092657
Molecular FormulaC23H18F4N2O3
Molecular Weight446.40 g/mol
Exact Mass446.13
IUPAC NameN-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCCOc1ncc(-c2cccc(C=O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C23H18F4N2O3/c1-2-32-22-17(9-16(11-29-22)15-5-3-4-14(8-15)13-30)12-28-21(31)19-7-6-18(10-20(19)24)23(25,26)27/h3-11,13H,2,12H2,1H3,(H,28,31)
InChIKeyXGBWNTBDDUIRKX-UHFFFAOYSA-N
XLogP5.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[[5-(3-formyl-4-methoxyphenyl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide
CID 89092678
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 52941520
2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid
CID 59218928
methyl 2-[2-fluoro-5-(3-formylphenyl)phenyl]acetate
CID 176548334
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
CID 46880012
N-[4-[(2-ethoxy-3-pyridinyl)methylamino]-4-oxobutyl]-2,4-difluorobenzamide
CID 38539516
2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide
CID 89092614
2,4-dichloro-N-[[5-(3-formylphenyl)-2-propan-2-yloxyphenyl]methyl]benzamide
CID 89092727
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid
CID 46879903
4-chloro-N-[(3-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 56920573
2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid
CID 59218976
2-chloro-N-[(2-ethoxy-3-pyridinyl)methyl]-4-fluorobenzamide
CID 38537865

Frequently Asked Questions

What is the IUPAC name of N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 89092657) is N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide is CCOc1ncc(-c2cccc(C=O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is XGBWNTBDDUIRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O3/c1-2-32-22-17(9-16(11-29-22)15-5-3-4-14(8-15)13-30)12-28-21(31)19-7-6-18(10-20(19)24)23(25,26)27/h3-11,13H,2,12H2,1H3,(H,28,31).
What are the key properties of N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide?
N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 446.40 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 89092657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).