4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid

C22H19F4N3O4 — CID 56944895

IUPAC4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19F4N3O4/c1-11(12-6-8-13(9-7-12)22(31)32)27-20(30)16-17(19(25)26)28-29(2)21(16)33-15-5-3-4-14(10-15)18(23)24/h3-11,18-19H,1-2H3,(H,27,30)(H,31,32)/t11-/m0/s1
InChIKeyRMXNYLYIBGRUNH-NSHDSACASA-N
MW465.40 g/mol
LogP5.28
Rot. Bonds8

About 4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 56944895) has the molecular formula C22H19F4N3O4 and a molecular weight of 465.40 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID56944895
Molecular FormulaC22H19F4N3O4
Molecular Weight465.40 g/mol
Exact Mass465.13
IUPAC Name4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19F4N3O4/c1-11(12-6-8-13(9-7-12)22(31)32)27-20(30)16-17(19(25)26)28-29(2)21(16)33-15-5-3-4-14(10-15)18(23)24/h3-11,18-19H,1-2H3,(H,27,30)(H,31,32)/t11-/m0/s1
InChIKeyRMXNYLYIBGRUNH-NSHDSACASA-N
XLogP5.28
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 56944895) is 4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is RMXNYLYIBGRUNH-NSHDSACASA-N. The full InChI is InChI=1S/C22H19F4N3O4/c1-11(12-6-8-13(9-7-12)22(31)32)27-20(30)16-17(19(25)26)28-29(2)21(16)33-15-5-3-4-14(10-15)18(23)24/h3-11,18-19H,1-2H3,(H,27,30)(H,31,32)/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 465.40 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 56944895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).