3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide

C21H26F3N3O2 — CID 50943556

IUPAC3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide
SMILESNC(=O)c1cccc2c1C(=O)N(C1CCN(C3CCC(C(F)(F)F)CC3)CC1)C2
InChIInChI=1S/C21H26F3N3O2/c22-21(23,24)14-4-6-15(7-5-14)26-10-8-16(9-11-26)27-12-13-2-1-3-17(19(25)28)18(13)20(27)29/h1-3,14-16H,4-12H2,(H2,25,28)
InChIKeyOGBXAFNNKHQZHU-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.33
Rot. Bonds3

About 3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide

3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide (PubChem CID 50943556) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide
PubChem CID50943556
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide
SMILESNC(=O)c1cccc2c1C(=O)N(C1CCN(C3CCC(C(F)(F)F)CC3)CC1)C2
InChIInChI=1S/C21H26F3N3O2/c22-21(23,24)14-4-6-15(7-5-14)26-10-8-16(9-11-26)27-12-13-2-1-3-17(19(25)28)18(13)20(27)29/h1-3,14-16H,4-12H2,(H2,25,28)
InChIKeyOGBXAFNNKHQZHU-UHFFFAOYSA-N
XLogP3.33
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide?
The IUPAC name of 3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide (CID 50943556) is 3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide.
What is the SMILES notation for 3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide?
The canonical SMILES for 3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide is NC(=O)c1cccc2c1C(=O)N(C1CCN(C3CCC(C(F)(F)F)CC3)CC1)C2.
What is the InChIKey of 3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide?
The InChIKey is OGBXAFNNKHQZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c22-21(23,24)14-4-6-15(7-5-14)26-10-8-16(9-11-26)27-12-13-2-1-3-17(19(25)28)18(13)20(27)29/h1-3,14-16H,4-12H2,(H2,25,28).
What are the key properties of 3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide?
3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]-1H-isoindole-4-carboxamide is sourced from PubChem (CID 50943556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).