[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

C22H24FN3O3S — CID 46673475

IUPAC[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)OCC(=O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H24FN3O3S/c1-14-18(15(2)26(3)25-14)10-11-21(28)29-13-20(27)24-22(19-5-4-12-30-19)16-6-8-17(23)9-7-16/h4-9,12,22H,10-11,13H2,1-3H3,(H,24,27)
InChIKeyROHXBXDJGVLVCM-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.62
Rot. Bonds8

About [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (PubChem CID 46673475) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
PubChem CID46673475
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)OCC(=O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H24FN3O3S/c1-14-18(15(2)26(3)25-14)10-11-21(28)29-13-20(27)24-22(19-5-4-12-30-19)16-6-8-17(23)9-7-16/h4-9,12,22H,10-11,13H2,1-3H3,(H,24,27)
InChIKeyROHXBXDJGVLVCM-UHFFFAOYSA-N
XLogP3.62
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (CID 46673475) is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is Cc1nn(C)c(C)c1CCC(=O)OCC(=O)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The InChIKey is ROHXBXDJGVLVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-14-18(15(2)26(3)25-14)10-11-21(28)29-13-20(27)24-22(19-5-4-12-30-19)16-6-8-17(23)9-7-16/h4-9,12,22H,10-11,13H2,1-3H3,(H,24,27).
What are the key properties of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate has a molecular weight of 429.52 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is sourced from PubChem (CID 46673475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).