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

C32H40F3N5O4 — CID 160901726

IUPACN-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethoxy)benzamide
SMILESCC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(OC(F)(F)F)c3)Cc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C32H40F3N5O4/c1-21(2)37-30(41)22-9-11-25(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)23-7-6-8-26(17-23)44-32(33,34)35/h6-8,17,19-22,25H,3-5,9-16,18H2,1-2H3,(H,37,41)/b38-28+
InChIKeySPPBWMOKHKCSOU-HXPUERGNSA-N
MW615.70 g/mol
LogP5.53
Rot. Bonds9

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

N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethoxy)benzamide (PubChem CID 160901726) has the molecular formula C32H40F3N5O4 and a molecular weight of 615.70 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-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethoxy)benzamide
PubChem CID160901726
Molecular FormulaC32H40F3N5O4
Molecular Weight615.70 g/mol
Exact Mass615.30
IUPAC NameN-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethoxy)benzamide
SMILESCC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(OC(F)(F)F)c3)Cc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C32H40F3N5O4/c1-21(2)37-30(41)22-9-11-25(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)23-7-6-8-26(17-23)44-32(33,34)35/h6-8,17,19-22,25H,3-5,9-16,18H2,1-2H3,(H,37,41)/b38-28+
InChIKeySPPBWMOKHKCSOU-HXPUERGNSA-N
XLogP5.53
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(trifluoromethoxy)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-(trifluoromethoxy)benzamide (CID 160901726) is N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)benzamide is CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(OC(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-(trifluoromethoxy)benzamide?
The InChIKey is SPPBWMOKHKCSOU-HXPUERGNSA-N. The full InChI is InChI=1S/C32H40F3N5O4/c1-21(2)37-30(41)22-9-11-25(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)23-7-6-8-26(17-23)44-32(33,34)35/h6-8,17,19-22,25H,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-(trifluoromethoxy)benzamide?
N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethoxy)benzamide has a molecular weight of 615.70 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethoxy)benzamide is sourced from PubChem (CID 160901726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).