4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid

C22H18F5N3O3 — CID 123489437

IUPAC4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCn1nc(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NCc2ccc(C(=O)O)cc2)c1C(F)F
InChIInChI=1S/C22H18F5N3O3/c1-30-18(19(23)24)17(20(31)28-11-13-2-6-14(7-3-13)21(32)33)16(29-30)10-12-4-8-15(9-5-12)22(25,26)27/h2-9,19H,10-11H2,1H3,(H,28,31)(H,32,33)
InChIKeySESGAKCZXIQFPW-UHFFFAOYSA-N
MW467.39 g/mol
LogP4.60
Rot. Bonds7

About 4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid

4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 123489437) has the molecular formula C22H18F5N3O3 and a molecular weight of 467.39 g/mol. Its IUPAC name is 4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID123489437
Molecular FormulaC22H18F5N3O3
Molecular Weight467.39 g/mol
Exact Mass467.13
IUPAC Name4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCn1nc(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NCc2ccc(C(=O)O)cc2)c1C(F)F
InChIInChI=1S/C22H18F5N3O3/c1-30-18(19(23)24)17(20(31)28-11-13-2-6-14(7-3-13)21(32)33)16(29-30)10-12-4-8-15(9-5-12)22(25,26)27/h2-9,19H,10-11H2,1H3,(H,28,31)(H,32,33)
InChIKeySESGAKCZXIQFPW-UHFFFAOYSA-N
XLogP4.60
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

Palupiprant
CID 56944705
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
2-[3-Cyclopropyl-5-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071818
EP4 receptor antagonist 1
CID 146014480
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
4-[(1S)-1-[[5-prop-1-ynyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 141730897
4-[(1S)-1-[[5-cyclohexyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 141730908
4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155521209
4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529786
4-[(1S)-1-[[5-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155541822
4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155559165
4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155560334

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid (CID 123489437) is 4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid is Cn1nc(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NCc2ccc(C(=O)O)cc2)c1C(F)F.
What is the InChIKey of 4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is SESGAKCZXIQFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3O3/c1-30-18(19(23)24)17(20(31)28-11-13-2-6-14(7-3-13)21(32)33)16(29-30)10-12-4-8-15(9-5-12)22(25,26)27/h2-9,19H,10-11H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid?
4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 467.39 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 123489437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).