4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid

C26H23F5N2O3 — CID 69243026

IUPAC4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid
SMILESCc1cc(C(F)(F)CCCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H23F5N2O3/c1-16-12-21(25(27,28)11-3-5-17-7-9-19(10-8-17)24(35)36)14-22(33-16)23(34)32-15-18-4-2-6-20(13-18)26(29,30)31/h2,4,6-10,12-14H,3,5,11,15H2,1H3,(H,32,34)(H,35,36)
InChIKeySJFZYHFSGGQWAT-UHFFFAOYSA-N
MW506.47 g/mol
LogP6.15
Rot. Bonds9

About 4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid

4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid (PubChem CID 69243026) has the molecular formula C26H23F5N2O3 and a molecular weight of 506.47 g/mol. Its IUPAC name is 4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid.

Molecular Properties

Compound Name4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid
PubChem CID69243026
Molecular FormulaC26H23F5N2O3
Molecular Weight506.47 g/mol
Exact Mass506.16
IUPAC Name4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid
SMILESCc1cc(C(F)(F)CCCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H23F5N2O3/c1-16-12-21(25(27,28)11-3-5-17-7-9-19(10-8-17)24(35)36)14-22(33-16)23(34)32-15-18-4-2-6-20(13-18)26(29,30)31/h2,4,6-10,12-14H,3,5,11,15H2,1H3,(H,32,34)(H,35,36)
InChIKeySJFZYHFSGGQWAT-UHFFFAOYSA-N
XLogP6.15
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid?
The IUPAC name of 4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid (CID 69243026) is 4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid.
What is the SMILES notation for 4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid?
The canonical SMILES for 4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid is Cc1cc(C(F)(F)CCCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid?
The InChIKey is SJFZYHFSGGQWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N2O3/c1-16-12-21(25(27,28)11-3-5-17-7-9-19(10-8-17)24(35)36)14-22(33-16)23(34)32-15-18-4-2-6-20(13-18)26(29,30)31/h2,4,6-10,12-14H,3,5,11,15H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid?
4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid has a molecular weight of 506.47 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]butyl]benzoic acid is sourced from PubChem (CID 69243026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).