4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid

C22H20F3N3O4 — CID 56944416

IUPAC4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20F3N3O4/c1-12(14-7-9-15(10-8-14)21(30)31)26-19(29)18-13(2)27-28(3)20(18)32-17-6-4-5-16(11-17)22(23,24)25/h4-12H,1-3H3,(H,26,29)(H,30,31)/t12-/m0/s1
InChIKeyFOQUYUYQYFYEIK-LBPRGKRZSA-N
MW447.41 g/mol
LogP4.73
Rot. Bonds6

About 4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 56944416) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID56944416
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20F3N3O4/c1-12(14-7-9-15(10-8-14)21(30)31)26-19(29)18-13(2)27-28(3)20(18)32-17-6-4-5-16(11-17)22(23,24)25/h4-12H,1-3H3,(H,26,29)(H,30,31)/t12-/m0/s1
InChIKeyFOQUYUYQYFYEIK-LBPRGKRZSA-N
XLogP4.73
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 56944416) is 4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid is Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is FOQUYUYQYFYEIK-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-12(14-7-9-15(10-8-14)21(30)31)26-19(29)18-13(2)27-28(3)20(18)32-17-6-4-5-16(11-17)22(23,24)25/h4-12H,1-3H3,(H,26,29)(H,30,31)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 447.41 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 56944416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).