3-(4-tert-butyl-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-imidazol-1-ylhexanamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]propanamide

C116H119F9N14O12 — CID 161244007

About 3-(4-tert-butyl-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-imidazol-1-ylhexanamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]propanamide

3-(4-tert-butyl-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-imidazol-1-ylhexanamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 161244007) has the molecular formula C116H119F9N14O12 and a molecular weight of 2072.30 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-imidazol-1-ylhexanamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-tert-butyl-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-imidazol-1-ylhexanamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 161244007
• Molecular Formula: C116H119F9N14O12
• Molecular Weight: 2072.30 g/mol
• Exact Mass: 2070.90
• IUPAC Name: 3-(4-tert-butyl-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-imidazol-1-ylhexanamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]propanamide
• SMILES: CC(C)(C)c1ccc(C(CCCn2ccnc2)CC(=O)Nc2ccc3c(c2)OCCO3)cc1.Cc1cc(C(C)(C)C)ccc1CCC(=O)Nc1ccc2c(c1)OCCO2.Cc1ccc(-c2nc(C(F)(F)F)ccc2CCC(=O)Nc2ccc3[nH]ccc3c2)cn1.O=C(CCc1ccc(C(F)(F)F)cc1-c1ccncc1)Nc1ccc2[nH]ccc2c1.O=C(CCc1ccc(C(F)(F)F)nc1N1CCOCC1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H33N3O3.C23H19F3N4O.C23H18F3N3O.C22H27NO3.C21H22F3N3O4/c1-27(2,3)22-8-6-20(7-9-22)21(5-4-13-30-14-12-28-19-30)17-26(31)29-23-10-11-24-25(18-23)33-16-15-32-24;1-14-2-3-17(13-28-14)22-15(4-8-20(30-22)23(24,25)26)5-9-21(31)29-18-6-7-19-16(12-18)10-11-27-19;24-23(25,26)18-3-1-15(20(14-18)16-7-10-27-11-8-16)2-6-22(30)29-19-4-5-21-17(13-19)9-12-28-21;1-15-13-17(22(2,3)4)7-5-16(15)6-10-21(24)23-18-8-9-19-20(14-18)26-12-11-25-19;22-21(23,24)18-5-1-14(20(26-18)27-7-9-29-10-8-27)2-6-19(28)25-15-3-4-16-17(13-15)31-12-11-30-16/h6-12,14,18-19,21H,4-5,13,15-17H2,1-3H3,(H,29,31);2-4,6-8,10-13,27H,5,9H2,1H3,(H,29,31);1,3-5,7-14,28H,2,6H2,(H,29,30);5,7-9,13-14H,6,10-12H2,1-4H3,(H,23,24);1,3-5,13H,2,6-12H2,(H,25,28)
• InChIKey: VAJQIFQQPFWEAW-UHFFFAOYSA-N
• XLogP: 24.80
• TPSA: 314.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2072.30
LogP ≤ 5	24.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-imidazol-1-ylhexanamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 3-(4-tert-butyl-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-imidazol-1-ylhexanamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]propanamide (CID 161244007) is 3-(4-tert-butyl-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-imidazol-1-ylhexanamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for 3-(4-tert-butyl-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-imidazol-1-ylhexanamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for 3-(4-tert-butyl-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-imidazol-1-ylhexanamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]propanamide is CC(C)(C)c1ccc(C(CCCn2ccnc2)CC(=O)Nc2ccc3c(c2)OCCO3)cc1.Cc1cc(C(C)(C)C)ccc1CCC(=O)Nc1ccc2c(c1)OCCO2.Cc1ccc(-c2nc(C(F)(F)F)ccc2CCC(=O)Nc2ccc3[nH]ccc3c2)cn1.O=C(CCc1ccc(C(F)(F)F)cc1-c1ccncc1)Nc1ccc2[nH]ccc2c1.O=C(CCc1ccc(C(F)(F)F)nc1N1CCOCC1)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of 3-(4-tert-butyl-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-imidazol-1-ylhexanamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]propanamide?

The InChIKey is VAJQIFQQPFWEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3.C23H19F3N4O.C23H18F3N3O.C22H27NO3.C21H22F3N3O4/c1-27(2,3)22-8-6-20(7-9-22)21(5-4-13-30-14-12-28-19-30)17-26(31)29-23-10-11-24-25(18-23)33-16-15-32-24;1-14-2-3-17(13-28-14)22-15(4-8-20(30-22)23(24,25)26)5-9-21(31)29-18-6-7-19-16(12-18)10-11-27-19;24-23(25,26)18-3-1-15(20(14-18)16-7-10-27-11-8-16)2-6-22(30)29-19-4-5-21-17(13-19)9-12-28-21;1-15-13-17(22(2,3)4)7-5-16(15)6-10-21(24)23-18-8-9-19-20(14-18)26-12-11-25-19;22-21(23,24)18-5-1-14(20(26-18)27-7-9-29-10-8-27)2-6-19(28)25-15-3-4-16-17(13-15)31-12-11-30-16/h6-12,14,18-19,21H,4-5,13,15-17H2,1-3H3,(H,29,31);2-4,6-8,10-13,27H,5,9H2,1H3,(H,29,31);1,3-5,7-14,28H,2,6H2,(H,29,30);5,7-9,13-14H,6,10-12H2,1-4H3,(H,23,24);1,3-5,13H,2,6-12H2,(H,25,28).

What are the key properties of 3-(4-tert-butyl-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-imidazol-1-ylhexanamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]propanamide?

3-(4-tert-butyl-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-imidazol-1-ylhexanamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 2072.30 g/mol, XLogP of 24.80, 27 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butyl-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-imidazol-1-ylhexanamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 161244007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).