N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methoxy]ethyl]piperidine-4-carboxamide

C46H53F4N7O6S — CID 168959555

About N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methoxy]ethyl]piperidine-4-carboxamide

N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methoxy]ethyl]piperidine-4-carboxamide (PubChem CID 168959555) has the molecular formula C46H53F4N7O6S and a molecular weight of 908.03 g/mol. Its IUPAC name is N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methoxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methoxy]ethyl]piperidine-4-carboxamide
• PubChem CID: 168959555
• Molecular Formula: C46H53F4N7O6S
• Molecular Weight: 908.03 g/mol
• Exact Mass: 907.37
• IUPAC Name: N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methoxy]ethyl]piperidine-4-carboxamide
• SMILES: COc1cccc(Cn2ncc3c4sc(COCCN5CCC(C(=O)NCCCCc6ccc(OCc7ccc(F)c(C(F)(F)F)c7)c(CNCCO)c6)CC5)nc4n(C)c3c2=O)c1
• InChI: InChI=1S/C46H53F4N7O6S/c1-55-41-36(26-53-57(45(41)60)27-31-7-5-8-35(23-31)61-2)42-43(55)54-40(64-42)29-62-21-19-56-17-13-33(14-18-56)44(59)52-15-4-3-6-30-10-12-39(34(22-30)25-51-16-20-58)63-28-32-9-11-38(47)37(24-32)46(48,49)50/h5,7-12,22-24,26,33,51,58H,3-4,6,13-21,25,27-29H2,1-2H3,(H,52,59)
• InChIKey: WKDFQDMJAPGEJR-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 145.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.03
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methoxy]ethyl]piperidine-4-carboxamide?

The IUPAC name of N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methoxy]ethyl]piperidine-4-carboxamide (CID 168959555) is N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methoxy]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methoxy]ethyl]piperidine-4-carboxamide?

The canonical SMILES for N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methoxy]ethyl]piperidine-4-carboxamide is COc1cccc(Cn2ncc3c4sc(COCCN5CCC(C(=O)NCCCCc6ccc(OCc7ccc(F)c(C(F)(F)F)c7)c(CNCCO)c6)CC5)nc4n(C)c3c2=O)c1.

What is the InChIKey of N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methoxy]ethyl]piperidine-4-carboxamide?

The InChIKey is WKDFQDMJAPGEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53F4N7O6S/c1-55-41-36(26-53-57(45(41)60)27-31-7-5-8-35(23-31)61-2)42-43(55)54-40(64-42)29-62-21-19-56-17-13-33(14-18-56)44(59)52-15-4-3-6-30-10-12-39(34(22-30)25-51-16-20-58)63-28-32-9-11-38(47)37(24-32)46(48,49)50/h5,7-12,22-24,26,33,51,58H,3-4,6,13-21,25,27-29H2,1-2H3,(H,52,59).

What are the key properties of N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methoxy]ethyl]piperidine-4-carboxamide?

N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methoxy]ethyl]piperidine-4-carboxamide has a molecular weight of 908.03 g/mol, XLogP of 6.59, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methoxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 168959555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).