10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C25H22F3N5O2S — CID 56658871

IUPAC10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-n3ccnc3)cc1)C2
InChIInChI=1S/C25H22F3N5O2S/c26-25(27,28)18-3-7-21(8-4-18)36(34,35)33-20-11-17(12-24(33)22-14-30-31-23(22)13-20)16-1-5-19(6-2-16)32-10-9-29-15-32/h1-10,14-15,17,20,24H,11-13H2,(H,30,31)
InChIKeyRDNMKSJCMCSZGD-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.85
Rot. Bonds4

About 10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 56658871) has the molecular formula C25H22F3N5O2S and a molecular weight of 513.55 g/mol. Its IUPAC name is 10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID56658871
Molecular FormulaC25H22F3N5O2S
Molecular Weight513.55 g/mol
Exact Mass513.14
IUPAC Name10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-n3ccnc3)cc1)C2
InChIInChI=1S/C25H22F3N5O2S/c26-25(27,28)18-3-7-21(8-4-18)36(34,35)33-20-11-17(12-24(33)22-14-30-31-23(22)13-20)16-1-5-19(6-2-16)32-10-9-29-15-32/h1-10,14-15,17,20,24H,11-13H2,(H,30,31)
InChIKeyRDNMKSJCMCSZGD-UHFFFAOYSA-N
XLogP4.85
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
4-Cyclopropyl-7-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 45485491
4-Cyclopropyl-7-imidazol-1-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 45485553
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
4-Cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,3-c][1,8]naphthyridine
CID 24865251
CID 56672710
CID 56672710
2-fluoro-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537835
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluorobenzenesulfonamide
CID 89464440
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide
CID 89464503
4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118665005
5-[2-Fluoro-4-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)phenyl]phenyl]pyrazin-2-amine
CID 77844520
N-(5-(3-(1H-Pyrazol-3-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936957

Frequently Asked Questions

What is the IUPAC name of 10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of 10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 56658871) is 10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.
What is the SMILES notation for 10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for 10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-n3ccnc3)cc1)C2.
What is the InChIKey of 10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is RDNMKSJCMCSZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2S/c26-25(27,28)18-3-7-21(8-4-18)36(34,35)33-20-11-17(12-24(33)22-14-30-31-23(22)13-20)16-1-5-19(6-2-16)32-10-9-29-15-32/h1-10,14-15,17,20,24H,11-13H2,(H,30,31).
What are the key properties of 10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 513.55 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 56658871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).