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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[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
SMILESC=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
InChIInChI=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
InChIKeyRBGLVTNSSUAGCS-QOHHSQNOSA-N
MW735.12 g/mol
LogP4.27
Rot. Bonds5
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).
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Sources
- PubChem CID 177161921 — identifiers, structure, computed properties (public domain)
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