N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C115H82ClF13N16O6S — CID 161193603

About N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 161193603) has the molecular formula C115H82ClF13N16O6S and a molecular weight of 2098.52 g/mol. Its IUPAC name is N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 161193603
• Molecular Formula: C115H82ClF13N16O6S
• Molecular Weight: 2098.52 g/mol
• Exact Mass: 2096.58
• IUPAC Name: N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2cc3ccccc3s2)c2[nH]ccc2n1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2ccc(Cl)cc2)c2[nH]ccc2n1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2ccc(F)cc2)c2[nH]ccc2n1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2ccc3c(c2)OCO3)c2[nH]ccc2n1
• InChI: InChI=1S/C30H21F3N4OS.C29H21F3N4O3.C28H20ClF3N4O.C28H20F4N4O/c1-17-9-10-22(35-29(38)19-6-4-7-21(13-19)30(31,32)33)14-20(17)16-26-36-23-11-12-34-27(23)28(37-26)25-15-18-5-2-3-8-24(18)39-25;1-16-5-7-21(34-28(37)18-3-2-4-20(11-18)29(30,31)32)12-19(16)14-25-35-22-9-10-33-27(22)26(36-25)17-6-8-23-24(13-17)39-15-38-23;2*1-16-5-10-22(34-27(37)18-3-2-4-20(13-18)28(30,31)32)14-19(16)15-24-35-23-11-12-33-26(23)25(36-24)17-6-8-21(29)9-7-17/h2-15,34H,16H2,1H3,(H,35,38);2-13,33H,14-15H2,1H3,(H,34,37);2*2-14,33H,15H2,1H3,(H,34,37)
• InChIKey: UUAZGOPBOOAADL-UHFFFAOYSA-N
• XLogP: 28.92
• TPSA: 301.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2098.52
LogP ≤ 5	28.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 161193603) is N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2cc3ccccc3s2)c2[nH]ccc2n1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2ccc(Cl)cc2)c2[nH]ccc2n1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2ccc(F)cc2)c2[nH]ccc2n1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2ccc3c(c2)OCO3)c2[nH]ccc2n1.

What is the InChIKey of N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is UUAZGOPBOOAADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N4OS.C29H21F3N4O3.C28H20ClF3N4O.C28H20F4N4O/c1-17-9-10-22(35-29(38)19-6-4-7-21(13-19)30(31,32)33)14-20(17)16-26-36-23-11-12-34-27(23)28(37-26)25-15-18-5-2-3-8-24(18)39-25;1-16-5-7-21(34-28(37)18-3-2-4-20(11-18)29(30,31)32)12-19(16)14-25-35-22-9-10-33-27(22)26(36-25)17-6-8-23-24(13-17)39-15-38-23;2*1-16-5-10-22(34-27(37)18-3-2-4-20(13-18)28(30,31)32)14-19(16)15-24-35-23-11-12-33-26(23)25(36-24)17-6-8-21(29)9-7-17/h2-15,34H,16H2,1H3,(H,35,38);2-13,33H,14-15H2,1H3,(H,34,37);2*2-14,33H,15H2,1H3,(H,34,37).

What are the key properties of N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 2098.52 g/mol, XLogP of 28.92, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 161193603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).