N-(cyclobutylmethyl)-1-[7-cyclopropyl-2-[3-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[7-fluoro-5-[(1S)-1-[(1-methoxycyclobutyl)methylamino]ethyl]-1,3-benzoxazol-2-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]phenyl]-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethanamine

C64H59F6N11O3 — CID 166556167

About N-(cyclobutylmethyl)-1-[7-cyclopropyl-2-[3-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[7-fluoro-5-[(1S)-1-[(1-methoxycyclobutyl)methylamino]ethyl]-1,3-benzoxazol-2-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]phenyl]-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethanamine

N-(cyclobutylmethyl)-1-[7-cyclopropyl-2-[3-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[7-fluoro-5-[(1S)-1-[(1-methoxycyclobutyl)methylamino]ethyl]-1,3-benzoxazol-2-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]phenyl]-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethanamine (PubChem CID 166556167) has the molecular formula C64H59F6N11O3 and a molecular weight of 1144.24 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-1-[7-cyclopropyl-2-[3-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[7-fluoro-5-[(1S)-1-[(1-methoxycyclobutyl)methylamino]ethyl]-1,3-benzoxazol-2-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]phenyl]-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethanamine.

Molecular Properties

• Compound Name: N-(cyclobutylmethyl)-1-[7-cyclopropyl-2-[3-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[7-fluoro-5-[(1S)-1-[(1-methoxycyclobutyl)methylamino]ethyl]-1,3-benzoxazol-2-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]phenyl]-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethanamine
• PubChem CID: 166556167
• Molecular Formula: C64H59F6N11O3
• Molecular Weight: 1144.24 g/mol
• Exact Mass: 1143.47
• IUPAC Name: N-(cyclobutylmethyl)-1-[7-cyclopropyl-2-[3-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[7-fluoro-5-[(1S)-1-[(1-methoxycyclobutyl)methylamino]ethyl]-1,3-benzoxazol-2-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]phenyl]-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethanamine
• SMILES: COC1(CN[C@@H](C)c2cc(F)c3oc(-c4cc(-c5ccc(F)cc5-c5nncn5CCn5cnnc5-c5cc(F)ccc5-c5cccc(-c6nc7cc(C(NCC8CCC8)C(F)(F)F)cc(C8CC8)c7o6)c5)cc(C5CC5)n4)nc3c2)CCC1
• InChI: InChI=1S/C64H59F6N11O3/c1-35(72-32-63(82-2)18-5-19-63)41-24-51(67)57-54(25-41)77-62(84-57)55-27-42(26-52(75-55)38-12-13-38)47-17-15-45(66)30-50(47)60-79-74-34-81(60)21-20-80-33-73-78-59(80)49-29-44(65)14-16-46(49)39-8-4-9-40(22-39)61-76-53-28-43(23-48(37-10-11-37)56(53)83-61)58(64(68,69)70)71-31-36-6-3-7-36/h4,8-9,14-17,22-30,33-38,58,71-72H,3,5-7,10-13,18-21,31-32H2,1-2H3/t35-,58?/m0/s1
• InChIKey: CORWCLBJHZVRBB-OWONYQTOSA-N
• XLogP: 14.63
• TPSA: 159.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.24
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-1-[7-cyclopropyl-2-[3-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[7-fluoro-5-[(1S)-1-[(1-methoxycyclobutyl)methylamino]ethyl]-1,3-benzoxazol-2-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]phenyl]-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethanamine?

The IUPAC name of N-(cyclobutylmethyl)-1-[7-cyclopropyl-2-[3-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[7-fluoro-5-[(1S)-1-[(1-methoxycyclobutyl)methylamino]ethyl]-1,3-benzoxazol-2-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]phenyl]-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethanamine (CID 166556167) is N-(cyclobutylmethyl)-1-[7-cyclopropyl-2-[3-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[7-fluoro-5-[(1S)-1-[(1-methoxycyclobutyl)methylamino]ethyl]-1,3-benzoxazol-2-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]phenyl]-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethanamine.

What is the SMILES notation for N-(cyclobutylmethyl)-1-[7-cyclopropyl-2-[3-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[7-fluoro-5-[(1S)-1-[(1-methoxycyclobutyl)methylamino]ethyl]-1,3-benzoxazol-2-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]phenyl]-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethanamine?

The canonical SMILES for N-(cyclobutylmethyl)-1-[7-cyclopropyl-2-[3-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[7-fluoro-5-[(1S)-1-[(1-methoxycyclobutyl)methylamino]ethyl]-1,3-benzoxazol-2-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]phenyl]-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethanamine is COC1(CN[C@@H](C)c2cc(F)c3oc(-c4cc(-c5ccc(F)cc5-c5nncn5CCn5cnnc5-c5cc(F)ccc5-c5cccc(-c6nc7cc(C(NCC8CCC8)C(F)(F)F)cc(C8CC8)c7o6)c5)cc(C5CC5)n4)nc3c2)CCC1.

What is the InChIKey of N-(cyclobutylmethyl)-1-[7-cyclopropyl-2-[3-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[7-fluoro-5-[(1S)-1-[(1-methoxycyclobutyl)methylamino]ethyl]-1,3-benzoxazol-2-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]phenyl]-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethanamine?

The InChIKey is CORWCLBJHZVRBB-OWONYQTOSA-N. The full InChI is InChI=1S/C64H59F6N11O3/c1-35(72-32-63(82-2)18-5-19-63)41-24-51(67)57-54(25-41)77-62(84-57)55-27-42(26-52(75-55)38-12-13-38)47-17-15-45(66)30-50(47)60-79-74-34-81(60)21-20-80-33-73-78-59(80)49-29-44(65)14-16-46(49)39-8-4-9-40(22-39)61-76-53-28-43(23-48(37-10-11-37)56(53)83-61)58(64(68,69)70)71-31-36-6-3-7-36/h4,8-9,14-17,22-30,33-38,58,71-72H,3,5-7,10-13,18-21,31-32H2,1-2H3/t35-,58?/m0/s1.

What are the key properties of N-(cyclobutylmethyl)-1-[7-cyclopropyl-2-[3-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[7-fluoro-5-[(1S)-1-[(1-methoxycyclobutyl)methylamino]ethyl]-1,3-benzoxazol-2-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]phenyl]-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethanamine?

N-(cyclobutylmethyl)-1-[7-cyclopropyl-2-[3-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[7-fluoro-5-[(1S)-1-[(1-methoxycyclobutyl)methylamino]ethyl]-1,3-benzoxazol-2-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]phenyl]-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethanamine has a molecular weight of 1144.24 g/mol, XLogP of 14.63, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclobutylmethyl)-1-[7-cyclopropyl-2-[3-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[7-fluoro-5-[(1S)-1-[(1-methoxycyclobutyl)methylamino]ethyl]-1,3-benzoxazol-2-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]phenyl]-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 166556167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).