[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone

C19H23F3N4O2 — CID 164696167

IUPAC[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
SMILESCN1CC[C@H](O)[C@@]2(CCCN(C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)C2)C1
InChIInChI=1S/C19H23F3N4O2/c1-25-8-5-15(27)18(10-25)6-2-7-26(11-18)16(28)12-3-4-13-14(9-12)24-17(23-13)19(20,21)22/h3-4,9,15,27H,2,5-8,10-11H2,1H3,(H,23,24)/t15-,18-/m0/s1
InChIKeyNZMCCNMQSWJWOR-YJBOKZPZSA-N
MW396.41 g/mol
LogP2.50
Rot. Bonds1

About [(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone

[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone (PubChem CID 164696167) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is [(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
PubChem CID164696167
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
SMILESCN1CC[C@H](O)[C@@]2(CCCN(C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)C2)C1
InChIInChI=1S/C19H23F3N4O2/c1-25-8-5-15(27)18(10-25)6-2-7-26(11-18)16(28)12-3-4-13-14(9-12)24-17(23-13)19(20,21)22/h3-4,9,15,27H,2,5-8,10-11H2,1H3,(H,23,24)/t15-,18-/m0/s1
InChIKeyNZMCCNMQSWJWOR-YJBOKZPZSA-N
XLogP2.50
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 72936321
[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 97155764
[3-(dimethylamino)phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 164699031
[(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741065
[3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 164692352
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741069
methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate
CID 165421124
(6-fluoro-2-methylquinolin-4-yl)-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 164693939
(4-ethoxyphenyl)-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 164697904
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 71690227
[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 125017299
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
CID 21216041

Frequently Asked Questions

What is the IUPAC name of [(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
The IUPAC name of [(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone (CID 164696167) is [(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for [(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for [(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone is CN1CC[C@H](O)[C@@]2(CCCN(C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)C2)C1.
What is the InChIKey of [(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
The InChIKey is NZMCCNMQSWJWOR-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-25-8-5-15(27)18(10-25)6-2-7-26(11-18)16(28)12-3-4-13-14(9-12)24-17(23-13)19(20,21)22/h3-4,9,15,27H,2,5-8,10-11H2,1H3,(H,23,24)/t15-,18-/m0/s1.
What are the key properties of [(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone has a molecular weight of 396.41 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 164696167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).