4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C46H62F3N5O3 — CID 123760477

IUPAC4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESC=C(C)C1CCC2(CNCCC(=O)N3CCn4c(nnc4C(F)(F)F)C3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C46H62F3N5O3/c1-28(2)31-14-20-45(27-50-23-17-37(55)53-24-25-54-36(26-53)51-52-40(54)46(47,48)49)22-21-43(6)33(38(31)45)12-13-35-42(5)18-15-32(29-8-10-30(11-9-29)39(56)57)41(3,4)34(42)16-19-44(35,43)7/h8-11,15,31,33-35,38,50H,1,12-14,16-27H2,2-7H3,(H,56,57)
InChIKeyQFPGYLUECBQVET-UHFFFAOYSA-N
MW790.03 g/mol
LogP9.67
Rot. Bonds8

About 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 123760477) has the molecular formula C46H62F3N5O3 and a molecular weight of 790.03 g/mol. Its IUPAC name is 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID123760477
Molecular FormulaC46H62F3N5O3
Molecular Weight790.03 g/mol
Exact Mass789.48
IUPAC Name4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESC=C(C)C1CCC2(CNCCC(=O)N3CCn4c(nnc4C(F)(F)F)C3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C46H62F3N5O3/c1-28(2)31-14-20-45(27-50-23-17-37(55)53-24-25-54-36(26-53)51-52-40(54)46(47,48)49)22-21-43(6)33(38(31)45)12-13-35-42(5)18-15-32(29-8-10-30(11-9-29)39(56)57)41(3,4)34(42)16-19-44(35,43)7/h8-11,15,31,33-35,38,50H,1,12-14,16-27H2,2-7H3,(H,56,57)
InChIKeyQFPGYLUECBQVET-UHFFFAOYSA-N
XLogP9.67
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.03
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 123760477) is 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.
What is the SMILES notation for 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The canonical SMILES for 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=C(C)C1CCC2(CNCCC(=O)N3CCn4c(nnc4C(F)(F)F)C3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.
What is the InChIKey of 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The InChIKey is QFPGYLUECBQVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62F3N5O3/c1-28(2)31-14-20-45(27-50-23-17-37(55)53-24-25-54-36(26-53)51-52-40(54)46(47,48)49)22-21-43(6)33(38(31)45)12-13-35-42(5)18-15-32(29-8-10-30(11-9-29)39(56)57)41(3,4)34(42)16-19-44(35,43)7/h8-11,15,31,33-35,38,50H,1,12-14,16-27H2,2-7H3,(H,56,57).
What are the key properties of 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 790.03 g/mol, XLogP of 9.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 123760477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).