N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

C22H23F3N8O3 — CID 110163251

IUPACN-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCN(C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1
InChIInChI=1S/C22H23F3N8O3/c1-32(19(35)11-2-3-13-14(6-11)31-20(30-13)22(23,24)25)12-4-5-21(36,15(34)7-12)8-33-10-29-16-17(26)27-9-28-18(16)33/h2-3,6,9-10,12,15,34,36H,4-5,7-8H2,1H3,(H,30,31)(H2,26,27,28)/t12-,15+,21+/m0/s1
InChIKeyKNYPDJWTOJKYKF-QURLWZIUSA-N
MW504.47 g/mol
LogP1.72
Rot. Bonds4

About N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 110163251) has the molecular formula C22H23F3N8O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
PubChem CID110163251
Molecular FormulaC22H23F3N8O3
Molecular Weight504.47 g/mol
Exact Mass504.18
IUPAC NameN-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCN(C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1
InChIInChI=1S/C22H23F3N8O3/c1-32(19(35)11-2-3-13-14(6-11)31-20(30-13)22(23,24)25)12-4-5-21(36,15(34)7-12)8-33-10-29-16-17(26)27-9-28-18(16)33/h2-3,6,9-10,12,15,34,36H,4-5,7-8H2,1H3,(H,30,31)(H2,26,27,28)/t12-,15+,21+/m0/s1
InChIKeyKNYPDJWTOJKYKF-QURLWZIUSA-N
XLogP1.72
TPSA159.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide
CID 110153803
(2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide
CID 110158372
N-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 110163379
2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid
CID 110154229
[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 72936321
N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 110163960
N-methyl-N-(2-pyrazol-1-ylethyl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 74247171
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
CID 21216041
N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 124998973
[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110162967
[(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741065
[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
CID 3011506

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (CID 110163251) is N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is CN(C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1.
What is the InChIKey of N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is KNYPDJWTOJKYKF-QURLWZIUSA-N. The full InChI is InChI=1S/C22H23F3N8O3/c1-32(19(35)11-2-3-13-14(6-11)31-20(30-13)22(23,24)25)12-4-5-21(36,15(34)7-12)8-33-10-29-16-17(26)27-9-28-18(16)33/h2-3,6,9-10,12,15,34,36H,4-5,7-8H2,1H3,(H,30,31)(H2,26,27,28)/t12-,15+,21+/m0/s1.
What are the key properties of N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110163251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).