4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C57H65F3N12O7 — CID 171799909

About 4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 171799909) has the molecular formula C57H65F3N12O7 and a molecular weight of 1087.22 g/mol. Its IUPAC name is 4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 171799909
• Molecular Formula: C57H65F3N12O7
• Molecular Weight: 1087.22 g/mol
• Exact Mass: 1086.51
• IUPAC Name: 4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Cc1ccc(C(=O)N2CCC(OC3CCN(CCC(=O)N4CC/C=C/c5cnc(N)c6c(-c7ccc(C(=O)Nc8cc(C(F)(F)F)ccn8)cc7)nn(c56)[C@@H]5CCC[C@H](C5)NC(=O)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C57H65F3N12O7/c1-35-8-9-38(31-45(35)71-30-20-48(74)66-56(71)78)55(77)70-27-17-44(18-28-70)79-43-15-24-68(25-16-43)26-21-49(75)69-23-3-2-5-39-34-63-53(61)50-51(67-72(52(39)50)42-7-4-6-41(33-42)64-47(73)19-29-69)36-10-12-37(13-11-36)54(76)65-46-32-40(14-22-62-46)57(58,59)60/h2,5,8-14,22,31-32,34,41-44H,3-4,6-7,15-21,23-30,33H2,1H3,(H2,61,63)(H,64,73)(H,62,65,76)(H,66,74,78)/b5-2+/t41-,42-/m1/s1
• InChIKey: KHDRTXKEXXDAMZ-QBMCTFRBSA-N
• XLogP: 7.51
• TPSA: 230.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.22
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 171799909) is 4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(C(=O)N2CCC(OC3CCN(CCC(=O)N4CC/C=C/c5cnc(N)c6c(-c7ccc(C(=O)Nc8cc(C(F)(F)F)ccn8)cc7)nn(c56)[C@@H]5CCC[C@H](C5)NC(=O)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of 4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is KHDRTXKEXXDAMZ-QBMCTFRBSA-N. The full InChI is InChI=1S/C57H65F3N12O7/c1-35-8-9-38(31-45(35)71-30-20-48(74)66-56(71)78)55(77)70-27-17-44(18-28-70)79-43-15-24-68(25-16-43)26-21-49(75)69-23-3-2-5-39-34-63-53(61)50-51(67-72(52(39)50)42-7-4-6-41(33-42)64-47(73)19-29-69)36-10-12-37(13-11-36)54(76)65-46-32-40(14-22-62-46)57(58,59)60/h2,5,8-14,22,31-32,34,41-44H,3-4,6-7,15-21,23-30,33H2,1H3,(H2,61,63)(H,64,73)(H,62,65,76)(H,66,74,78)/b5-2+/t41-,42-/m1/s1.

What are the key properties of 4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1087.22 g/mol, XLogP of 7.51, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 171799909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).