N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide

About N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide

N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide (PubChem CID 158480199) has the molecular formula C32H40F3N5O3 and a molecular weight of 599.70 g/mol. Its IUPAC name is N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide
PubChem CID	158480199
Molecular Formula	C32H40F3N5O3
Molecular Weight	599.70 g/mol
Exact Mass	599.31
IUPAC Name	N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide
SMILES	CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(C(F)(F)F)c3)Cc3cnc(OCCN4CCCCC4)cc32)CC1
InChI	InChI=1S/C32H40F3N5O3/c1-21(2)37-30(41)22-9-11-26(12-10-22)40-27-19-29(43-16-15-39-13-4-3-5-14-39)36-20-24(27)18-28(40)38-31(42)23-7-6-8-25(17-23)32(33,34)35/h6-8,17,19-22,26H,3-5,9-16,18H2,1-2H3,(H,37,41)/b38-28+
InChIKey	HHKWIRJZYOTVEJ-HXPUERGNSA-N
XLogP	5.65
TPSA	87.13 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide (CID 158480199) is N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide is CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(C(F)(F)F)c3)Cc3cnc(OCCN4CCCCC4)cc32)CC1.

What is the InChIKey of N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide?

The InChIKey is HHKWIRJZYOTVEJ-HXPUERGNSA-N. The full InChI is InChI=1S/C32H40F3N5O3/c1-21(2)37-30(41)22-9-11-26(12-10-22)40-27-19-29(43-16-15-39-13-4-3-5-14-39)36-20-24(27)18-28(40)38-31(42)23-7-6-8-25(17-23)32(33,34)35/h6-8,17,19-22,26H,3-5,9-16,18H2,1-2H3,(H,37,41)/b38-28+.

What are the key properties of N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide?

N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide has a molecular weight of 599.70 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158480199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).