4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol

C38H36BrF6N8O2+ — CID 123333085

IUPAC4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ccc3n(-c4ccc(-c5nnc6ccc(NC7CCC(Br)CC7)cn56)cc4OC(F)(F)F)nc(-c4cccc(C(F)(F)F)c4)[n+]3c2)CC1
InChIInChI=1S/C38H36BrF6N8O2/c39-25-5-7-26(8-6-25)46-28-11-16-33-48-49-35(51(33)20-28)23-4-15-31(32(19-23)55-38(43,44)45)53-34-17-12-29(47-27-9-13-30(54)14-10-27)21-52(34)36(50-53)22-2-1-3-24(18-22)37(40,41)42/h1-4,11-12,15-21,25-27,30,46-47,54H,5-10,13-14H2/q+1
InChIKeyLYMFBBXLXQARGG-UHFFFAOYSA-N
MW830.65 g/mol
LogP8.74
Rot. Bonds8

About 4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol

4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol (PubChem CID 123333085) has the molecular formula C38H36BrF6N8O2+ and a molecular weight of 830.65 g/mol. Its IUPAC name is 4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol
PubChem CID123333085
Molecular FormulaC38H36BrF6N8O2+
Molecular Weight830.65 g/mol
Exact Mass829.20
IUPAC Name4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ccc3n(-c4ccc(-c5nnc6ccc(NC7CCC(Br)CC7)cn56)cc4OC(F)(F)F)nc(-c4cccc(C(F)(F)F)c4)[n+]3c2)CC1
InChIInChI=1S/C38H36BrF6N8O2/c39-25-5-7-26(8-6-25)46-28-11-16-33-48-49-35(51(33)20-28)23-4-15-31(32(19-23)55-38(43,44)45)53-34-17-12-29(47-27-9-13-30(54)14-10-27)21-52(34)36(50-53)22-2-1-3-24(18-22)37(40,41)42/h1-4,11-12,15-21,25-27,30,46-47,54H,5-10,13-14H2/q+1
InChIKeyLYMFBBXLXQARGG-UHFFFAOYSA-N
XLogP8.74
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.65
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

4-[[3-[3-(Trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
CID 71235292
4-[[1-[4-[5-[(4-Aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol
CID 123392035
4-[[3-[4-[6-[(4-Methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
CID 123644233
1-Methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
CID 123951975
4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(3R)-3-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclopentan-1-ol
CID 144515432
4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol
CID 162591554
sodium;1-(1-bromopropyl)-4-fluorobenzene;8-[1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine;hydride;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine
CID 160464220

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol (CID 123333085) is 4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2ccc3n(-c4ccc(-c5nnc6ccc(NC7CCC(Br)CC7)cn56)cc4OC(F)(F)F)nc(-c4cccc(C(F)(F)F)c4)[n+]3c2)CC1.
What is the InChIKey of 4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol?
The InChIKey is LYMFBBXLXQARGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36BrF6N8O2/c39-25-5-7-26(8-6-25)46-28-11-16-33-48-49-35(51(33)20-28)23-4-15-31(32(19-23)55-38(43,44)45)53-34-17-12-29(47-27-9-13-30(54)14-10-27)21-52(34)36(50-53)22-2-1-3-24(18-22)37(40,41)42/h1-4,11-12,15-21,25-27,30,46-47,54H,5-10,13-14H2/q+1.
What are the key properties of 4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol?
4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol has a molecular weight of 830.65 g/mol, XLogP of 8.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[6-[(4-bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 123333085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).