[1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate

C28H23F4N3O3 — CID 46013787

IUPAC[1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C(C)C)nn1-c1cccc(F)c1
InChIInChI=1S/C28H23F4N3O3/c1-16(2)25-24(27(38-17(3)36)35(34-25)23-6-4-5-21(29)15-23)18-9-13-22(14-10-18)33-26(37)19-7-11-20(12-8-19)28(30,31)32/h4-16H,1-3H3,(H,33,37)
InChIKeyFFBIOMUMYRKEDQ-UHFFFAOYSA-N
MW525.50 g/mol
LogP7.00
Rot. Bonds6

About [1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate

[1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate (PubChem CID 46013787) has the molecular formula C28H23F4N3O3 and a molecular weight of 525.50 g/mol. Its IUPAC name is [1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
PubChem CID46013787
Molecular FormulaC28H23F4N3O3
Molecular Weight525.50 g/mol
Exact Mass525.17
IUPAC Name[1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C(C)C)nn1-c1cccc(F)c1
InChIInChI=1S/C28H23F4N3O3/c1-16(2)25-24(27(38-17(3)36)35(34-25)23-6-4-5-21(29)15-23)18-9-13-22(14-10-18)33-26(37)19-7-11-20(12-8-19)28(30,31)32/h4-16H,1-3H3,(H,33,37)
InChIKeyFFBIOMUMYRKEDQ-UHFFFAOYSA-N
XLogP7.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013794
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013776
[3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
CID 46013315
[1-(3-fluorophenyl)-4-[4-[(4-methoxybenzoyl)amino]phenyl]-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013881
[4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013796
[4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013773
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013684
[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013727
[1-phenyl-4-[4-[(2-phenylacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013781
[4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
CID 46006700
[3-(3,4-dimethoxyphenyl)-4-[4-[(3-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 42838194
N-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 24718283

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate (CID 46013787) is [1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C(C)C)nn1-c1cccc(F)c1.
What is the InChIKey of [1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
The InChIKey is FFBIOMUMYRKEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N3O3/c1-16(2)25-24(27(38-17(3)36)35(34-25)23-6-4-5-21(29)15-23)18-9-13-22(14-10-18)33-26(37)19-7-11-20(12-8-19)28(30,31)32/h4-16H,1-3H3,(H,33,37).
What are the key properties of [1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
[1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate has a molecular weight of 525.50 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).