2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate

C37H34F4N6O3 — CID 162435494

IUPAC2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
SMILESCC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(C(=O)c3ccc(-c4cccc5[nH]ccc45)c(C(F)(F)F)c3)CC2)nn1
InChIInChI=1S/C37H34F4N6O3/c1-21(2)20-50-36(49)34-33(28-17-24(38)7-9-31(28)43-34)32-19-47(45-44-32)18-22-11-14-46(15-12-22)35(48)23-6-8-26(29(16-23)37(39,40)41)25-4-3-5-30-27(25)10-13-42-30/h3-10,13,16-17,19,21-22,42-43H,11-12,14-15,18,20H2,1-2H3
InChIKeyHMKWTSVVPBBRQO-UHFFFAOYSA-N
MW686.71 g/mol
LogP8.10
Rot. Bonds8

About 2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate

2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate (PubChem CID 162435494) has the molecular formula C37H34F4N6O3 and a molecular weight of 686.71 g/mol. Its IUPAC name is 2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
PubChem CID162435494
Molecular FormulaC37H34F4N6O3
Molecular Weight686.71 g/mol
Exact Mass686.26
IUPAC Name2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
SMILESCC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(C(=O)c3ccc(-c4cccc5[nH]ccc45)c(C(F)(F)F)c3)CC2)nn1
InChIInChI=1S/C37H34F4N6O3/c1-21(2)20-50-36(49)34-33(28-17-24(38)7-9-31(28)43-34)32-19-47(45-44-32)18-22-11-14-46(15-12-22)35(48)23-6-8-26(29(16-23)37(39,40)41)25-4-3-5-30-27(25)10-13-42-30/h3-10,13,16-17,19,21-22,42-43H,11-12,14-15,18,20H2,1-2H3
InChIKeyHMKWTSVVPBBRQO-UHFFFAOYSA-N
XLogP8.10
TPSA108.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.71
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
The IUPAC name of 2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate (CID 162435494) is 2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
The canonical SMILES for 2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate is CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(C(=O)c3ccc(-c4cccc5[nH]ccc45)c(C(F)(F)F)c3)CC2)nn1.
What is the InChIKey of 2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
The InChIKey is HMKWTSVVPBBRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F4N6O3/c1-21(2)20-50-36(49)34-33(28-17-24(38)7-9-31(28)43-34)32-19-47(45-44-32)18-22-11-14-46(15-12-22)35(48)23-6-8-26(29(16-23)37(39,40)41)25-4-3-5-30-27(25)10-13-42-30/h3-10,13,16-17,19,21-22,42-43H,11-12,14-15,18,20H2,1-2H3.
What are the key properties of 2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate has a molecular weight of 686.71 g/mol, XLogP of 8.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-fluoro-3-[1-[[1-[4-(1H-indol-4-yl)-3-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 162435494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).