N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide

C35H30ClF3N8O5 — CID 177161921

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide (PubChem CID 177161921) has the molecular formula C35H30ClF3N8O5 and a molecular weight of 735.12 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide
• PubChem CID: 177161921
• Molecular Formula: C35H30ClF3N8O5
• Molecular Weight: 735.12 g/mol
• Exact Mass: 734.20
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide
• SMILES: C=C1[C@@H]2c3c(c(=O)n4nc(C5=CCOCC5)nc4n3CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)[C@]3(CCN(C(=O)c4ncnc(C)c4O)[C@H]4C[C@H]43)[C@H]12
• InChI: InChI=1S/C35H30ClF3N8O5/c1-15-24-25(15)34(7-8-45(22-12-19(22)34)32(51)27-29(49)16(2)40-14-41-27)26-28(24)46(13-23(48)42-21-4-3-18(11-20(21)36)35(37,38)39)33-43-30(44-47(33)31(26)50)17-5-9-52-10-6-17/h3-5,11,14,19,22,24-25,49H,1,6-10,12-13H2,2H3,(H,42,48)/t19-,22+,24+,25-,34+/m1/s1
• InChIKey: RBGLVTNSSUAGCS-QOHHSQNOSA-N
• XLogP: 4.27
• TPSA: 156.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.12
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide (CID 177161921) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide is C=C1[C@@H]2c3c(c(=O)n4nc(C5=CCOCC5)nc4n3CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)[C@]3(CCN(C(=O)c4ncnc(C)c4O)[C@H]4C[C@H]43)[C@H]12.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide?

The InChIKey is RBGLVTNSSUAGCS-QOHHSQNOSA-N. The full InChI is InChI=1S/C35H30ClF3N8O5/c1-15-24-25(15)34(7-8-45(22-12-19(22)34)32(51)27-29(49)16(2)40-14-41-27)26-28(24)46(13-23(48)42-21-4-3-18(11-20(21)36)35(37,38)39)33-43-30(44-47(33)31(26)50)17-5-9-52-10-6-17/h3-5,11,14,19,22,24-25,49H,1,6-10,12-13H2,2H3,(H,42,48)/t19-,22+,24+,25-,34+/m1/s1.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide has a molecular weight of 735.12 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1S,5R,6S,10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-11'-methylidene-2'-oxospiro[2-azabicyclo[4.1.0]heptane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide is sourced from PubChem (CID 177161921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).