4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide

About 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide

4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide (PubChem CID 158773026) has the molecular formula C35H44F4N4O3 and a molecular weight of 644.75 g/mol. Its IUPAC name is 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide
PubChem CID	158773026
Molecular Formula	C35H44F4N4O3
Molecular Weight	644.75 g/mol
Exact Mass	644.33
IUPAC Name	4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILES	CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)c(C(F)(F)F)c3)Cc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChI	InChI=1S/C35H44F4N4O3/c1-21(2)40-32(44)23-7-10-27(11-8-23)43-30-17-22(20-42-15-13-26(14-16-42)34(3,4)46)5-6-24(30)19-31(43)41-33(45)25-9-12-29(36)28(18-25)35(37,38)39/h5-6,9,12,17-18,21,23,26-27,46H,7-8,10-11,13-16,19-20H2,1-4H3,(H,40,44)/b41-31+
InChIKey	IQCQRUOKZIKSCG-OMNSAQKUSA-N
XLogP	6.51
TPSA	85.24 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide (CID 158773026) is 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide is CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)c(C(F)(F)F)c3)Cc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1.

What is the InChIKey of 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide?

The InChIKey is IQCQRUOKZIKSCG-OMNSAQKUSA-N. The full InChI is InChI=1S/C35H44F4N4O3/c1-21(2)40-32(44)23-7-10-27(11-8-23)43-30-17-22(20-42-15-13-26(14-16-42)34(3,4)46)5-6-24(30)19-31(43)41-33(45)25-9-12-29(36)28(18-25)35(37,38)39/h5-6,9,12,17-18,21,23,26-27,46H,7-8,10-11,13-16,19-20H2,1-4H3,(H,40,44)/b41-31+.

What are the key properties of 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide?

4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide has a molecular weight of 644.75 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158773026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).