4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C32H32F3N7O3 — CID 168935095

About 4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 168935095) has the molecular formula C32H32F3N7O3 and a molecular weight of 619.65 g/mol. Its IUPAC name is 4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 168935095
• Molecular Formula: C32H32F3N7O3
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.25
• IUPAC Name: 4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: C[C@@H]1CNC(=O)[C@@H]2CCC[C@H](C2)n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(c32)/C=C/CO1
• InChI: InChI=1S/C32H32F3N7O3/c1-18-16-39-30(43)21-4-2-6-24(14-21)42-28-22(5-3-13-45-18)17-38-29(36)26(28)27(41-42)19-7-9-20(10-8-19)31(44)40-25-15-23(11-12-37-25)32(33,34)35/h3,5,7-12,15,17-18,21,24H,2,4,6,13-14,16H2,1H3,(H2,36,38)(H,39,43)(H,37,40,44)/b5-3+/t18-,21-,24-/m1/s1
• InChIKey: LTDRJSHHTLJCPN-WUNCYJPKSA-N
• XLogP: 5.63
• TPSA: 137.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 168935095) is 4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C[C@@H]1CNC(=O)[C@@H]2CCC[C@H](C2)n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(c32)/C=C/CO1.

What is the InChIKey of 4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is LTDRJSHHTLJCPN-WUNCYJPKSA-N. The full InChI is InChI=1S/C32H32F3N7O3/c1-18-16-39-30(43)21-4-2-6-24(14-21)42-28-22(5-3-13-45-18)17-38-29(36)26(28)27(41-42)19-7-9-20(10-8-19)31(44)40-25-15-23(11-12-37-25)32(33,34)35/h3,5,7-12,15,17-18,21,24H,2,4,6,13-14,16H2,1H3,(H2,36,38)(H,39,43)(H,37,40,44)/b5-3+/t18-,21-,24-/m1/s1.

What are the key properties of 4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 619.65 g/mol, XLogP of 5.63, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 168935095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).