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

C24H20F5N3O4 — CID 166593253

IUPAC4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid
SMILESCn1nc(C(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCC2)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20F5N3O4/c1-32-21(36-16-5-2-4-15(12-16)24(27,28)29)17(18(31-32)19(25)26)20(33)30-23(10-3-11-23)14-8-6-13(7-9-14)22(34)35/h2,4-9,12,19H,3,10-11H2,1H3,(H,30,33)(H,34,35)
InChIKeyDNVNSYLMSNDRPX-UHFFFAOYSA-N
MW509.43 g/mol
LogP5.68
Rot. Bonds7

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

4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid (PubChem CID 166593253) has the molecular formula C24H20F5N3O4 and a molecular weight of 509.43 g/mol. Its IUPAC name is 4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid
PubChem CID166593253
Molecular FormulaC24H20F5N3O4
Molecular Weight509.43 g/mol
Exact Mass509.14
IUPAC Name4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid
SMILESCn1nc(C(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCC2)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20F5N3O4/c1-32-21(36-16-5-2-4-15(12-16)24(27,28)29)17(18(31-32)19(25)26)20(33)30-23(10-3-11-23)14-8-6-13(7-9-14)22(34)35/h2,4-9,12,19H,3,10-11H2,1H3,(H,30,33)(H,34,35)
InChIKeyDNVNSYLMSNDRPX-UHFFFAOYSA-N
XLogP5.68
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 123843460
4-[1-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 56944515
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
CID 2774290
N-[1-(4-acetylphenyl)cyclopropyl]-5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;N-[1-(4-acetylphenyl)cyclopropyl]-5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;N-[1-(4-acetylphenyl)cyclopropyl]-5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[(1S)-1-(4-acetylphenyl)ethyl]-5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxamide;N-[(1S)-1-(4-acetylphenyl)ethyl]-5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 162245129
4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 162565796
4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-(3,4,5-trifluorophenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166593268
4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297361
methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 167297298
4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoic acid;methanol
CID 143623624
N-[1-(4-fluorophenyl)cyclobutyl]-4-(trifluoromethyl)benzamide
CID 110445857
N-(1-phenylcyclopropyl)-4-(trifluoromethyl)benzamide
CID 110445847
methyl 4-[(1S)-1-[[5-[4-(1,1-difluoroethyl)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156846002

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid?
The IUPAC name of 4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid (CID 166593253) is 4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid.
What is the SMILES notation for 4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid?
The canonical SMILES for 4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid is Cn1nc(C(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCC2)c1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid?
The InChIKey is DNVNSYLMSNDRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N3O4/c1-32-21(36-16-5-2-4-15(12-16)24(27,28)29)17(18(31-32)19(25)26)20(33)30-23(10-3-11-23)14-8-6-13(7-9-14)22(34)35/h2,4-9,12,19H,3,10-11H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid?
4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid has a molecular weight of 509.43 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid is sourced from PubChem (CID 166593253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).