4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid

C24H21F6N3O3 — CID 123710929

IUPAC4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid
SMILESCCC(NC(=O)c1c(Cc2cccc(C(F)(F)F)c2)nn(C)c1C(F)F)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C24H21F6N3O3/c1-3-17(13-7-8-15(23(35)36)16(25)11-13)31-22(34)19-18(32-33(2)20(19)21(26)27)10-12-5-4-6-14(9-12)24(28,29)30/h4-9,11,17,21H,3,10H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyKJGDPBWYRFGFGQ-UHFFFAOYSA-N
MW513.44 g/mol
LogP5.69
Rot. Bonds8

About 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid

4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid (PubChem CID 123710929) has the molecular formula C24H21F6N3O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid
PubChem CID123710929
Molecular FormulaC24H21F6N3O3
Molecular Weight513.44 g/mol
Exact Mass513.15
IUPAC Name4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid
SMILESCCC(NC(=O)c1c(Cc2cccc(C(F)(F)F)c2)nn(C)c1C(F)F)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C24H21F6N3O3/c1-3-17(13-7-8-15(23(35)36)16(25)11-13)31-22(34)19-18(32-33(2)20(19)21(26)27)10-12-5-4-6-14(9-12)24(28,29)30/h4-9,11,17,21H,3,10H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyKJGDPBWYRFGFGQ-UHFFFAOYSA-N
XLogP5.69
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid (CID 123710929) is 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid is CCC(NC(=O)c1c(Cc2cccc(C(F)(F)F)c2)nn(C)c1C(F)F)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid?
The InChIKey is KJGDPBWYRFGFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N3O3/c1-3-17(13-7-8-15(23(35)36)16(25)11-13)31-22(34)19-18(32-33(2)20(19)21(26)27)10-12-5-4-6-14(9-12)24(28,29)30/h4-9,11,17,21H,3,10H2,1-2H3,(H,31,34)(H,35,36).
What are the key properties of 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid?
4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid has a molecular weight of 513.44 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]propyl]-2-fluorobenzoic acid is sourced from PubChem (CID 123710929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).