6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C28H14F5N3O2 — CID 23208107

IUPAC6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESO=C1c2c(c3c4ccc(F)cc4[nH]c3c3[nH]c4cc(F)ccc4c23)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H14F5N3O2/c29-14-4-6-16-18(9-14)34-24-20(16)22-23(21-17-7-5-15(30)10-19(17)35-25(21)24)27(38)36(26(22)37)11-12-2-1-3-13(8-12)28(31,32)33/h1-10,34-35H,11H2
InChIKeyKYJOGXSCYCKYQU-UHFFFAOYSA-N
MW519.43 g/mol
LogP7.05
Rot. Bonds2

About 6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 23208107) has the molecular formula C28H14F5N3O2 and a molecular weight of 519.43 g/mol. Its IUPAC name is 6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID23208107
Molecular FormulaC28H14F5N3O2
Molecular Weight519.43 g/mol
Exact Mass519.10
IUPAC Name6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESO=C1c2c(c3c4ccc(F)cc4[nH]c3c3[nH]c4cc(F)ccc4c23)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H14F5N3O2/c29-14-4-6-16-18(9-14)34-24-20(16)22-23(21-17-7-5-15(30)10-19(17)35-25(21)24)27(38)36(26(22)37)11-12-2-1-3-13(8-12)28(31,32)33/h1-10,34-35H,11H2
InChIKeyKYJOGXSCYCKYQU-UHFFFAOYSA-N
XLogP7.05
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 19429586
(5S)-5-(2,5-difluorophenyl)-5-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione
CID 27687466
5-(2,5-difluorophenyl)-5-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione
CID 46815559
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47004139
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
4-chloro-6-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 2781849
3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110542915
4-chloro-3,5-bis(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 19586843
2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one
CID 56771563
1-methyl-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
CID 169159945
2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one
CID 22589235
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064

Frequently Asked Questions

What is the IUPAC name of 6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 23208107) is 6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is O=C1c2c(c3c4ccc(F)cc4[nH]c3c3[nH]c4cc(F)ccc4c23)C(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is KYJOGXSCYCKYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F5N3O2/c29-14-4-6-16-18(9-14)34-24-20(16)22-23(21-17-7-5-15(30)10-19(17)35-25(21)24)27(38)36(26(22)37)11-12-2-1-3-13(8-12)28(31,32)33/h1-10,34-35H,11H2.
What are the key properties of 6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 519.43 g/mol, XLogP of 7.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 23208107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).