4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C21H25F4N3O4 — CID 167861878

IUPAC4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccccc2)cc1CNCC1(F)CCC(C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3O2.C2HF3O2/c1-14-16(12-23(22-14)17-5-3-2-4-6-17)11-21-13-19(20)9-7-15(8-10-19)18(24)25;3-2(4,5)1(6)7/h2-6,12,15,21H,7-11,13H2,1H3,(H,24,25);(H,6,7)
InChIKeyQKFZQLISAXGPMX-UHFFFAOYSA-N
MW459.44 g/mol
LogP3.89
Rot. Bonds6

About 4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167861878) has the molecular formula C21H25F4N3O4 and a molecular weight of 459.44 g/mol. Its IUPAC name is 4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167861878
Molecular FormulaC21H25F4N3O4
Molecular Weight459.44 g/mol
Exact Mass459.18
IUPAC Name4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccccc2)cc1CNCC1(F)CCC(C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3O2.C2HF3O2/c1-14-16(12-23(22-14)17-5-3-2-4-6-17)11-21-13-19(20)9-7-15(8-10-19)18(24)25;3-2(4,5)1(6)7/h2-6,12,15,21H,7-11,13H2,1H3,(H,24,25);(H,6,7)
InChIKeyQKFZQLISAXGPMX-UHFFFAOYSA-N
XLogP3.89
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167861878) is 4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nn(-c2ccccc2)cc1CNCC1(F)CCC(C(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QKFZQLISAXGPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2.C2HF3O2/c1-14-16(12-23(22-14)17-5-3-2-4-6-17)11-21-13-19(20)9-7-15(8-10-19)18(24)25;3-2(4,5)1(6)7/h2-6,12,15,21H,7-11,13H2,1H3,(H,24,25);(H,6,7).
What are the key properties of 4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 459.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167861878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).