N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide

C74H77ClF12N12O4 — CID 129203828

About N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide

N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide (PubChem CID 129203828) has the molecular formula C74H77ClF12N12O4 and a molecular weight of 1461.94 g/mol. Its IUPAC name is N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide
• PubChem CID: 129203828
• Molecular Formula: C74H77ClF12N12O4
• Molecular Weight: 1461.94 g/mol
• Exact Mass: 1460.57
• IUPAC Name: N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide
• SMILES: O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3cc(C4CNCC(C(=O)NCCCn5cc(-c6ccc(OC(F)(F)F)cc6)c6cc(CN7CC8CC7CN8Cc7c(C(F)(F)F)cccc7C(F)(F)F)ccc65)N4)ccc3Cl)ccc21)C1CNCCN1
• InChI: InChI=1S/C74H77ClF12N12O4/c75-63-17-12-48(28-49(63)36-98-39-50-29-52(98)37-96(50)34-44-6-18-67-56(26-44)58(46-8-13-54(14-9-46)102-73(82,83)84)41-94(67)24-2-20-91-69(100)65-32-88-22-23-90-65)64-31-89-33-66(93-64)70(101)92-21-3-25-95-42-59(47-10-15-55(16-11-47)103-74(85,86)87)57-27-45(7-19-68(57)95)35-97-38-53-30-51(97)40-99(53)43-60-61(71(76,77)78)4-1-5-62(60)72(79,80)81/h1,4-19,26-28,41-42,50-53,64-66,88-90,93H,2-3,20-25,29-40,43H2,(H,91,100)(H,92,101)
• InChIKey: YYGUMWPGFDUMGM-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 147.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1461.94
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide?

The IUPAC name of N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide (CID 129203828) is N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide.

What is the SMILES notation for N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide?

The canonical SMILES for N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide is O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3cc(C4CNCC(C(=O)NCCCn5cc(-c6ccc(OC(F)(F)F)cc6)c6cc(CN7CC8CC7CN8Cc7c(C(F)(F)F)cccc7C(F)(F)F)ccc65)N4)ccc3Cl)ccc21)C1CNCCN1.

What is the InChIKey of N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide?

The InChIKey is YYGUMWPGFDUMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H77ClF12N12O4/c75-63-17-12-48(28-49(63)36-98-39-50-29-52(98)37-96(50)34-44-6-18-67-56(26-44)58(46-8-13-54(14-9-46)102-73(82,83)84)41-94(67)24-2-20-91-69(100)65-32-88-22-23-90-65)64-31-89-33-66(93-64)70(101)92-21-3-25-95-42-59(47-10-15-55(16-11-47)103-74(85,86)87)57-27-45(7-19-68(57)95)35-97-38-53-30-51(97)40-99(53)43-60-61(71(76,77)78)4-1-5-62(60)72(79,80)81/h1,4-19,26-28,41-42,50-53,64-66,88-90,93H,2-3,20-25,29-40,43H2,(H,91,100)(H,92,101).

What are the key properties of N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide?

N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide has a molecular weight of 1461.94 g/mol, XLogP of 12.21, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 129203828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).