2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C23H21F4N3O3 — CID 53346144

IUPAC2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cn2nc(C)c(CC(=O)O)c2C)c(F)c1
InChIInChI=1S/C23H21F4N3O3/c1-12-8-16(23(25,26)27)5-7-18(12)22(33)28-17-6-4-15(20(24)9-17)11-30-14(3)19(10-21(31)32)13(2)29-30/h4-9H,10-11H2,1-3H3,(H,28,33)(H,31,32)
InChIKeyHFMNBNXIEXXVRZ-UHFFFAOYSA-N
MW463.43 g/mol
LogP4.89
Rot. Bonds6

About 2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 53346144) has the molecular formula C23H21F4N3O3 and a molecular weight of 463.43 g/mol. Its IUPAC name is 2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID53346144
Molecular FormulaC23H21F4N3O3
Molecular Weight463.43 g/mol
Exact Mass463.15
IUPAC Name2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cn2nc(C)c(CC(=O)O)c2C)c(F)c1
InChIInChI=1S/C23H21F4N3O3/c1-12-8-16(23(25,26)27)5-7-18(12)22(33)28-17-6-4-15(20(24)9-17)11-30-14(3)19(10-21(31)32)13(2)29-30/h4-9H,10-11H2,1-3H3,(H,28,33)(H,31,32)
InChIKeyHFMNBNXIEXXVRZ-UHFFFAOYSA-N
XLogP4.89
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 53346144) is 2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cn2nc(C)c(CC(=O)O)c2C)c(F)c1.
What is the InChIKey of 2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is HFMNBNXIEXXVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O3/c1-12-8-16(23(25,26)27)5-7-18(12)22(33)28-17-6-4-15(20(24)9-17)11-30-14(3)19(10-21(31)32)13(2)29-30/h4-9H,10-11H2,1-3H3,(H,28,33)(H,31,32).
What are the key properties of 2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 463.43 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-fluoro-4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 53346144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).