N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide

C39H38ClF3N10O5 — CID 177162677

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide (PubChem CID 177162677) has the molecular formula C39H38ClF3N10O5 and a molecular weight of 819.24 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide
• PubChem CID: 177162677
• Molecular Formula: C39H38ClF3N10O5
• Molecular Weight: 819.24 g/mol
• Exact Mass: 818.27
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide
• SMILES: Cc1ncnc(C(=O)N2CCC3(CC2)c2c(n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4nc(-c5ccc(NCCNC6COC6)cc5)nn4c2=O)[C@H]2C[C@H]23)c1O
• InChI: InChI=1S/C39H38ClF3N10O5/c1-20-33(55)31(47-19-46-20)36(57)51-12-8-38(9-13-51)26-15-25(26)32-30(38)35(56)53-37(52(32)16-29(54)48-28-7-4-22(14-27(28)40)39(41,42)43)49-34(50-53)21-2-5-23(6-3-21)44-10-11-45-24-17-58-18-24/h2-7,14,19,24-26,44-45,55H,8-13,15-18H2,1H3,(H,48,54)/t25-,26+/m0/s1
• InChIKey: VEYDTJHTDWKTJG-IZZNHLLZSA-N
• XLogP: 4.36
• TPSA: 180.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.24
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
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-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide (CID 177162677) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide is Cc1ncnc(C(=O)N2CCC3(CC2)c2c(n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4nc(-c5ccc(NCCNC6COC6)cc5)nn4c2=O)[C@H]2C[C@H]23)c1O.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide?

The InChIKey is VEYDTJHTDWKTJG-IZZNHLLZSA-N. The full InChI is InChI=1S/C39H38ClF3N10O5/c1-20-33(55)31(47-19-46-20)36(57)51-12-8-38(9-13-51)26-15-25(26)32-30(38)35(56)53-37(52(32)16-29(54)48-28-7-4-22(14-27(28)40)39(41,42)43)49-34(50-53)21-2-5-23(6-3-21)44-10-11-45-24-17-58-18-24/h2-7,14,19,24-26,44-45,55H,8-13,15-18H2,1H3,(H,48,54)/t25-,26+/m0/s1.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide has a molecular weight of 819.24 g/mol, XLogP of 4.36, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide is sourced from PubChem (CID 177162677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).