4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid

C24H19F5N2O3 — CID 90990676

IUPAC4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(F)(F)c2ccnc(C(=O)N(Cc3ccccc3)C(F)(F)F)c2)cc1
InChIInChI=1S/C24H19F5N2O3/c25-23(26,12-10-16-6-8-18(9-7-16)22(33)34)19-11-13-30-20(14-19)21(32)31(24(27,28)29)15-17-4-2-1-3-5-17/h1-9,11,13-14H,10,12,15H2,(H,33,34)
InChIKeyJYBWQMHZGFZBQJ-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.67
Rot. Bonds8

About 4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid

4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid (PubChem CID 90990676) has the molecular formula C24H19F5N2O3 and a molecular weight of 478.42 g/mol. Its IUPAC name is 4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid
PubChem CID90990676
Molecular FormulaC24H19F5N2O3
Molecular Weight478.42 g/mol
Exact Mass478.13
IUPAC Name4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(F)(F)c2ccnc(C(=O)N(Cc3ccccc3)C(F)(F)F)c2)cc1
InChIInChI=1S/C24H19F5N2O3/c25-23(26,12-10-16-6-8-18(9-7-16)22(33)34)19-11-13-30-20(14-19)21(32)31(24(27,28)29)15-17-4-2-1-3-5-17/h1-9,11,13-14H,10,12,15H2,(H,33,34)
InChIKeyJYBWQMHZGFZBQJ-UHFFFAOYSA-N
XLogP5.67
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid
CID 69243633
4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
CID 11591282
N-benzyl-N-hydroxy-4-piperidin-1-ylpyridine-2-carboxamide
CID 71553275
2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid
CID 122055292
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
1-N,4-N-dibenzyl-1-N,4-N-dihydroxybenzene-1,4-dicarboxamide
CID 20615921
4-[benzyl(ethyl)amino]-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109212580
2-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-phenylethyl)pyridine-2,4-dicarboxamide
CID 109087697
4-[benzyl(methyl)amino]-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109211014
N-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87497566
N-benzyl-N-hydroxy-4-morpholin-4-ylpyridine-2-carboxamide
CID 86681827
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid?
The IUPAC name of 4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid (CID 90990676) is 4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid is O=C(O)c1ccc(CCC(F)(F)c2ccnc(C(=O)N(Cc3ccccc3)C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid?
The InChIKey is JYBWQMHZGFZBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N2O3/c25-23(26,12-10-16-6-8-18(9-7-16)22(33)34)19-11-13-30-20(14-19)21(32)31(24(27,28)29)15-17-4-2-1-3-5-17/h1-9,11,13-14H,10,12,15H2,(H,33,34).
What are the key properties of 4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid?
4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid has a molecular weight of 478.42 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid is sourced from PubChem (CID 90990676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).