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

C24H19F5N2O3 — CID 69245602

IUPAC4-[3,3-difluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(F)(F)c2ccnc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C24H19F5N2O3/c25-23(26,10-8-15-4-6-17(7-5-15)22(33)34)18-9-11-30-20(13-18)21(32)31-14-16-2-1-3-19(12-16)24(27,28)29/h1-7,9,11-13H,8,10,14H2,(H,31,32)(H,33,34)
InChIKeyMIWKDMQVDPEQDP-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.45
Rot. Bonds8

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

4-[3,3-difluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid (PubChem CID 69245602) has the molecular formula C24H19F5N2O3 and a molecular weight of 478.42 g/mol. Its IUPAC name is 4-[3,3-difluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3,3-difluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
PubChem CID69245602
Molecular FormulaC24H19F5N2O3
Molecular Weight478.42 g/mol
Exact Mass478.13
IUPAC Name4-[3,3-difluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(F)(F)c2ccnc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C24H19F5N2O3/c25-23(26,10-8-15-4-6-17(7-5-15)22(33)34)18-9-11-30-20(13-18)21(32)31-14-16-2-1-3-19(12-16)24(27,28)29/h1-7,9,11-13H,8,10,14H2,(H,31,32)(H,33,34)
InChIKeyMIWKDMQVDPEQDP-UHFFFAOYSA-N
XLogP5.45
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-difluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
The IUPAC name of 4-[3,3-difluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid (CID 69245602) is 4-[3,3-difluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid.
What is the SMILES notation for 4-[3,3-difluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
The canonical SMILES for 4-[3,3-difluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid is O=C(O)c1ccc(CCC(F)(F)c2ccnc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 4-[3,3-difluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
The InChIKey is MIWKDMQVDPEQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N2O3/c25-23(26,10-8-15-4-6-17(7-5-15)22(33)34)18-9-11-30-20(13-18)21(32)31-14-16-2-1-3-19(12-16)24(27,28)29/h1-7,9,11-13H,8,10,14H2,(H,31,32)(H,33,34).
What are the key properties of 4-[3,3-difluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
4-[3,3-difluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid has a molecular weight of 478.42 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-difluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid is sourced from PubChem (CID 69245602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).