4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid

C23H21F2N3O3 — CID 69243633

IUPAC4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2ccncc2)n1
InChIInChI=1S/C23H21F2N3O3/c1-15-12-19(13-20(28-15)21(29)27-14-17-7-10-26-11-8-17)23(24,25)9-6-16-2-4-18(5-3-16)22(30)31/h2-5,7-8,10-13H,6,9,14H2,1H3,(H,27,29)(H,30,31)
InChIKeyBGAONDGVMSAERI-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.14
Rot. Bonds8

About 4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid

4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid (PubChem CID 69243633) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid
PubChem CID69243633
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2ccncc2)n1
InChIInChI=1S/C23H21F2N3O3/c1-15-12-19(13-20(28-15)21(29)27-14-17-7-10-26-11-8-17)23(24,25)9-6-16-2-4-18(5-3-16)22(30)31/h2-5,7-8,10-13H,6,9,14H2,1H3,(H,27,29)(H,30,31)
InChIKeyBGAONDGVMSAERI-UHFFFAOYSA-N
XLogP4.14
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
CID 11591282
tert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate
CID 69244538
5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid
CID 69243400
4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
CID 11496553
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
N-[(4-chlorophenyl)methyl]-6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109329026
4-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-4-pyridinyl]-3,3-difluoropropyl]benzoic acid
CID 90990676
4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-4-ylethyl)benzamide
CID 56910378
2-N-[(4-methylphenyl)methyl]-6-N-(pyridin-4-ylmethyl)pyridine-2,6-dicarboxamide
CID 109097501
2-methyl-N-(pyridin-4-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 110692469
6-methyl-N-propyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109319095
2-(3,4-difluoroanilino)-6-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109330341

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid?
The IUPAC name of 4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid (CID 69243633) is 4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid.
What is the SMILES notation for 4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid?
The canonical SMILES for 4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid is Cc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2ccncc2)n1.
What is the InChIKey of 4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid?
The InChIKey is BGAONDGVMSAERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c1-15-12-19(13-20(28-15)21(29)27-14-17-7-10-26-11-8-17)23(24,25)9-6-16-2-4-18(5-3-16)22(30)31/h2-5,7-8,10-13H,6,9,14H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid?
4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid has a molecular weight of 425.44 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid is sourced from PubChem (CID 69243633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).