21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

C40H32F3N7O2S — CID 158630510

IUPAC21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Cn1cnc(S(=O)(=O)N2CCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3C2)c1
InChIInChI=1S/C20H18F3N3O2S.C20H14N4/c1-25-12-19(24-13-25)29(27,28)26-9-8-15-2-3-16(10-17(15)11-26)14-4-6-18(7-5-14)20(21,22)23;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h2-7,10,12-13H,8-9,11H2,1H3;1-12,21-22H/b;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
InChIKeyVMHHZLKGQWRQSG-ZCWAEKNJSA-N
MW731.80 g/mol
LogP8.51
Rot. Bonds3

About 21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 158630510) has the molecular formula C40H32F3N7O2S and a molecular weight of 731.80 g/mol. Its IUPAC name is 21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
PubChem CID158630510
Molecular FormulaC40H32F3N7O2S
Molecular Weight731.80 g/mol
Exact Mass731.23
IUPAC Name21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Cn1cnc(S(=O)(=O)N2CCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3C2)c1
InChIInChI=1S/C20H18F3N3O2S.C20H14N4/c1-25-12-19(24-13-25)29(27,28)26-9-8-15-2-3-16(10-17(15)11-26)14-4-6-18(7-5-14)20(21,22)23;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h2-7,10,12-13H,8-9,11H2,1H3;1-12,21-22H/b;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
InChIKeyVMHHZLKGQWRQSG-ZCWAEKNJSA-N
XLogP8.51
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.80
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline 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

1-methyl-N-[1-[(1-methylimidazol-4-yl)methyl]-6-phenyl-3,4-dihydro-2H-quinolin-3-yl]-N-(2-pyrrol-1-ylethyl)imidazole-4-sulfonamide
CID 44429564
1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide
CID 118307573
1-(1H-inden-1-yl)-N-[3-[2-(methylaminomethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-5-yl]-1H-indol-2-yl]imidazole-4-sulfonamide
CID 151475358
21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 162622908
1-methyl-N-[1-[(3-methylimidazol-4-yl)methyl]-6-phenyl-3,4-dihydro-2H-quinolin-3-yl]-N-(2-pyrrol-1-ylethyl)imidazole-4-sulfonamide
CID 17758213
N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide
CID 101464300
5-(1-Methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 136883607

Frequently Asked Questions

What is the IUPAC name of 21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (CID 158630510) is 21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Cn1cnc(S(=O)(=O)N2CCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3C2)c1.
What is the InChIKey of 21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is VMHHZLKGQWRQSG-ZCWAEKNJSA-N. The full InChI is InChI=1S/C20H18F3N3O2S.C20H14N4/c1-25-12-19(24-13-25)29(27,28)26-9-8-15-2-3-16(10-17(15)11-26)14-4-6-18(7-5-14)20(21,22)23;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h2-7,10,12-13H,8-9,11H2,1H3;1-12,21-22H/b;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-.
What are the key properties of 21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 731.80 g/mol, XLogP of 8.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 158630510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).