6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

C28H14F3N3O3 — CID 21204330

IUPAC6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
SMILESCc1ccc2c(c1)nc1c3ccc4c5c(ccc(c(=O)n21)c53)C(=O)N(c1cccc(C(F)(F)F)c1)C4=O
InChIInChI=1S/C28H14F3N3O3/c1-13-5-10-21-20(11-13)32-24-16-6-7-18-23-19(9-8-17(22(16)23)27(37)34(21)24)26(36)33(25(18)35)15-4-2-3-14(12-15)28(29,30)31/h2-12H,1H3
InChIKeySINUENWWSQFWOF-UHFFFAOYSA-N
MW497.43 g/mol
LogP5.72
Rot. Bonds1

About 6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione (PubChem CID 21204330) has the molecular formula C28H14F3N3O3 and a molecular weight of 497.43 g/mol. Its IUPAC name is 6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione.

Molecular Properties

Compound Name6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
PubChem CID21204330
Molecular FormulaC28H14F3N3O3
Molecular Weight497.43 g/mol
Exact Mass497.10
IUPAC Name6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
SMILESCc1ccc2c(c1)nc1c3ccc4c5c(ccc(c(=O)n21)c53)C(=O)N(c1cccc(C(F)(F)F)c1)C4=O
InChIInChI=1S/C28H14F3N3O3/c1-13-5-10-21-20(11-13)32-24-16-6-7-18-23-19(9-8-17(22(16)23)27(37)34(21)24)26(36)33(25(18)35)15-4-2-3-14(12-15)28(29,30)31/h2-12H,1H3
InChIKeySINUENWWSQFWOF-UHFFFAOYSA-N
XLogP5.72
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione with MolForge

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Related Compounds

21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione
CID 71113515
11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione
CID 161327069
6-methyl-17-(methylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
CID 71052683
6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
CID 89286189
6-methyl-15-[3-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one
CID 59966354
17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
CID 2226028
5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid
CID 87735970
29-methoxy-10-methyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
CID 58185794
6-[3-(trifluoromethyl)phenyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 3602715
17-naphthalen-1-yl-6-nitro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
CID 58301289
10,28-difluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
CID 59348151
6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
CID 146510594

Frequently Asked Questions

What is the IUPAC name of 6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The IUPAC name of 6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione (CID 21204330) is 6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione.
What is the SMILES notation for 6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The canonical SMILES for 6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione is Cc1ccc2c(c1)nc1c3ccc4c5c(ccc(c(=O)n21)c53)C(=O)N(c1cccc(C(F)(F)F)c1)C4=O.
What is the InChIKey of 6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The InChIKey is SINUENWWSQFWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F3N3O3/c1-13-5-10-21-20(11-13)32-24-16-6-7-18-23-19(9-8-17(22(16)23)27(37)34(21)24)26(36)33(25(18)35)15-4-2-3-14(12-15)28(29,30)31/h2-12H,1H3.
What are the key properties of 6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione has a molecular weight of 497.43 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-17-[3-(trifluoromethyl)phenyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione is sourced from PubChem (CID 21204330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).