[4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate

C24H29F3N4O2 — CID 174651352

IUPAC[4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3CCN(OC(=O)C(C)(C)C)CC3)cc2c1
InChIInChI=1S/C24H29F3N4O2/c1-5-31-20(14-21(29-31)24(25,26)27)16-6-7-18-17(12-16)13-19(28-18)15-8-10-30(11-9-15)33-22(32)23(2,3)4/h6-7,12-15,28H,5,8-11H2,1-4H3
InChIKeyPFTXERAMINENFV-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.75
Rot. Bonds4

About [4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174651352) has the molecular formula C24H29F3N4O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is [4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174651352
Molecular FormulaC24H29F3N4O2
Molecular Weight462.52 g/mol
Exact Mass462.22
IUPAC Name[4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3CCN(OC(=O)C(C)(C)C)CC3)cc2c1
InChIInChI=1S/C24H29F3N4O2/c1-5-31-20(14-21(29-31)24(25,26)27)16-6-7-18-17(12-16)13-19(28-18)15-8-10-30(11-9-15)33-22(32)23(2,3)4/h6-7,12-15,28H,5,8-11H2,1-4H3
InChIKeyPFTXERAMINENFV-UHFFFAOYSA-N
XLogP5.75
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174651352) is [4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate is CCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3CCN(OC(=O)C(C)(C)C)CC3)cc2c1.
What is the InChIKey of [4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is PFTXERAMINENFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O2/c1-5-31-20(14-21(29-31)24(25,26)27)16-6-7-18-17(12-16)13-19(28-18)15-8-10-30(11-9-15)33-22(32)23(2,3)4/h6-7,12-15,28H,5,8-11H2,1-4H3.
What are the key properties of [4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 462.52 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174651352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).