4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C19H29F4N3O4 — CID 167950448

IUPAC4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCn1cc(CNCC2(F)CCC(C(=O)O)CC2)c(C(C)(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28FN3O2.C2HF3O2/c1-16(2,3)14-13(10-21(4)20-14)9-19-11-17(18)7-5-12(6-8-17)15(22)23;3-2(4,5)1(6)7/h10,12,19H,5-9,11H2,1-4H3,(H,22,23);(H,6,7)
InChIKeyGEWJHBFLMXEMGK-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.42
Rot. Bonds5

About 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167950448) has the molecular formula C19H29F4N3O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167950448
Molecular FormulaC19H29F4N3O4
Molecular Weight439.45 g/mol
Exact Mass439.21
IUPAC Name4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCn1cc(CNCC2(F)CCC(C(=O)O)CC2)c(C(C)(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28FN3O2.C2HF3O2/c1-16(2,3)14-13(10-21(4)20-14)9-19-11-17(18)7-5-12(6-8-17)15(22)23;3-2(4,5)1(6)7/h10,12,19H,5-9,11H2,1-4H3,(H,22,23);(H,6,7)
InChIKeyGEWJHBFLMXEMGK-UHFFFAOYSA-N
XLogP3.42
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167950448) is 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is Cn1cc(CNCC2(F)CCC(C(=O)O)CC2)c(C(C)(C)C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GEWJHBFLMXEMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2.C2HF3O2/c1-16(2,3)14-13(10-21(4)20-14)9-19-11-17(18)7-5-12(6-8-17)15(22)23;3-2(4,5)1(6)7/h10,12,19H,5-9,11H2,1-4H3,(H,22,23);(H,6,7).
What are the key properties of 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 439.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167950448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).