N-[4-[[1-[2-[2-[2-[2-[4-[[4-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylamino]-3-methoxyphenyl]sulfonylethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-4-(1-hydroxyethylamino)-5-[(1S)-1-phenylethoxy]benzamide

C66H83F4N9O10S — CID 171638061

About N-[4-[[1-[2-[2-[2-[2-[4-[[4-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylamino]-3-methoxyphenyl]sulfonylethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-4-(1-hydroxyethylamino)-5-[(1S)-1-phenylethoxy]benzamide

N-[4-[[1-[2-[2-[2-[2-[4-[[4-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylamino]-3-methoxyphenyl]sulfonylethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-4-(1-hydroxyethylamino)-5-[(1S)-1-phenylethoxy]benzamide (PubChem CID 171638061) has the molecular formula C66H83F4N9O10S and a molecular weight of 1270.50 g/mol. Its IUPAC name is N-[4-[[1-[2-[2-[2-[2-[4-[[4-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylamino]-3-methoxyphenyl]sulfonylethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-4-(1-hydroxyethylamino)-5-[(1S)-1-phenylethoxy]benzamide.

Molecular Properties

• Compound Name: N-[4-[[1-[2-[2-[2-[2-[4-[[4-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylamino]-3-methoxyphenyl]sulfonylethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-4-(1-hydroxyethylamino)-5-[(1S)-1-phenylethoxy]benzamide
• PubChem CID: 171638061
• Molecular Formula: C66H83F4N9O10S
• Molecular Weight: 1270.50 g/mol
• Exact Mass: 1269.59
• IUPAC Name: N-[4-[[1-[2-[2-[2-[2-[4-[[4-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylamino]-3-methoxyphenyl]sulfonylethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-4-(1-hydroxyethylamino)-5-[(1S)-1-phenylethoxy]benzamide
• SMILES: COc1cc(S(=O)(=O)CCOCCOCCOCCn2cc(COC3CCC(NC(=O)c4cc(F)c(NC(C)O)c(O[C@@H](C)c5ccccc5)c4)CC3)nn2)ccc1NCc1ccc(-c2cc3c(NC4CCC(N(C)C)CC4)cccc3n2CC(F)(F)F)cc1
• InChI: InChI=1S/C66H83F4N9O10S/c1-44(47-10-7-6-8-11-47)89-63-37-49(36-57(67)64(63)72-45(2)80)65(81)74-51-20-24-54(25-21-51)88-42-52-41-78(76-75-52)28-29-85-30-31-86-32-33-87-34-35-90(82,83)55-26-27-59(62(38-55)84-5)71-40-46-14-16-48(17-15-46)61-39-56-58(73-50-18-22-53(23-19-50)77(3)4)12-9-13-60(56)79(61)43-66(68,69)70/h6-17,26-27,36-39,41,44-45,50-51,53-54,71-73,80H,18-25,28-35,40,42-43H2,1-5H3,(H,74,81)/t44-,45?,50?,51?,53?,54?/m0/s1
• InChIKey: RVPUYRGSWVIMRW-LWSPJURPSA-N
• XLogP: 11.18
• TPSA: 213.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.50
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[2-[2-[2-[2-[4-[[4-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylamino]-3-methoxyphenyl]sulfonylethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-4-(1-hydroxyethylamino)-5-[(1S)-1-phenylethoxy]benzamide?

The IUPAC name of N-[4-[[1-[2-[2-[2-[2-[4-[[4-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylamino]-3-methoxyphenyl]sulfonylethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-4-(1-hydroxyethylamino)-5-[(1S)-1-phenylethoxy]benzamide (CID 171638061) is N-[4-[[1-[2-[2-[2-[2-[4-[[4-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylamino]-3-methoxyphenyl]sulfonylethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-4-(1-hydroxyethylamino)-5-[(1S)-1-phenylethoxy]benzamide.

What is the SMILES notation for N-[4-[[1-[2-[2-[2-[2-[4-[[4-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylamino]-3-methoxyphenyl]sulfonylethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-4-(1-hydroxyethylamino)-5-[(1S)-1-phenylethoxy]benzamide?

The canonical SMILES for N-[4-[[1-[2-[2-[2-[2-[4-[[4-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylamino]-3-methoxyphenyl]sulfonylethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-4-(1-hydroxyethylamino)-5-[(1S)-1-phenylethoxy]benzamide is COc1cc(S(=O)(=O)CCOCCOCCOCCn2cc(COC3CCC(NC(=O)c4cc(F)c(NC(C)O)c(O[C@@H](C)c5ccccc5)c4)CC3)nn2)ccc1NCc1ccc(-c2cc3c(NC4CCC(N(C)C)CC4)cccc3n2CC(F)(F)F)cc1.

What is the InChIKey of N-[4-[[1-[2-[2-[2-[2-[4-[[4-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylamino]-3-methoxyphenyl]sulfonylethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-4-(1-hydroxyethylamino)-5-[(1S)-1-phenylethoxy]benzamide?

The InChIKey is RVPUYRGSWVIMRW-LWSPJURPSA-N. The full InChI is InChI=1S/C66H83F4N9O10S/c1-44(47-10-7-6-8-11-47)89-63-37-49(36-57(67)64(63)72-45(2)80)65(81)74-51-20-24-54(25-21-51)88-42-52-41-78(76-75-52)28-29-85-30-31-86-32-33-87-34-35-90(82,83)55-26-27-59(62(38-55)84-5)71-40-46-14-16-48(17-15-46)61-39-56-58(73-50-18-22-53(23-19-50)77(3)4)12-9-13-60(56)79(61)43-66(68,69)70/h6-17,26-27,36-39,41,44-45,50-51,53-54,71-73,80H,18-25,28-35,40,42-43H2,1-5H3,(H,74,81)/t44-,45?,50?,51?,53?,54?/m0/s1.

What are the key properties of N-[4-[[1-[2-[2-[2-[2-[4-[[4-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylamino]-3-methoxyphenyl]sulfonylethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-4-(1-hydroxyethylamino)-5-[(1S)-1-phenylethoxy]benzamide?

N-[4-[[1-[2-[2-[2-[2-[4-[[4-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylamino]-3-methoxyphenyl]sulfonylethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-4-(1-hydroxyethylamino)-5-[(1S)-1-phenylethoxy]benzamide has a molecular weight of 1270.50 g/mol, XLogP of 11.18, 32 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[2-[2-[2-[2-[4-[[4-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylamino]-3-methoxyphenyl]sulfonylethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-4-(1-hydroxyethylamino)-5-[(1S)-1-phenylethoxy]benzamide is sourced from PubChem (CID 171638061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).