2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide

C31H30F3N7O3 — CID 137198198

IUPAC2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)N(C(=O)N1CCC2=C(c3cccc(C(F)(F)F)c3)C=CC(C(N)=O)C2C1)c1nonc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C31H30F3N7O3/c1-30(2,3)41(28-25(38-44-39-28)27-36-23-9-4-5-10-24(23)37-27)29(43)40-14-13-20-19(11-12-21(26(35)42)22(20)16-40)17-7-6-8-18(15-17)31(32,33)34/h4-12,15,21-22H,13-14,16H2,1-3H3,(H2,35,42)(H,36,37)
InChIKeyCDLUTJSIIKQQMU-UHFFFAOYSA-N
MW605.62 g/mol
LogP5.80
Rot. Bonds4

About 2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide

2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 137198198) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is 2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID137198198
Molecular FormulaC31H30F3N7O3
Molecular Weight605.62 g/mol
Exact Mass605.24
IUPAC Name2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)N(C(=O)N1CCC2=C(c3cccc(C(F)(F)F)c3)C=CC(C(N)=O)C2C1)c1nonc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C31H30F3N7O3/c1-30(2,3)41(28-25(38-44-39-28)27-36-23-9-4-5-10-24(23)37-27)29(43)40-14-13-20-19(11-12-21(26(35)42)22(20)16-40)17-7-6-8-18(15-17)31(32,33)34/h4-12,15,21-22H,13-14,16H2,1-3H3,(H2,35,42)(H,36,37)
InChIKeyCDLUTJSIIKQQMU-UHFFFAOYSA-N
XLogP5.80
TPSA134.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide with MolForge

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Related Compounds

2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
CID 130449434
2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
CID 130449411
2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
CID 130449438
2-N-tert-butyl-8-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
CID 130449450
4-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboxamide
CID 163816150
ethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate
CID 136501769
N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 4124334
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582835
4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one
CID 136621480
3-[3-(trifluoromethyl)phenyl]quinoline-2-carboxylic acid
CID 154248063
4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 42509081
2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 10852098

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (CID 137198198) is 2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is CC(C)(C)N(C(=O)N1CCC2=C(c3cccc(C(F)(F)F)c3)C=CC(C(N)=O)C2C1)c1nonc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is CDLUTJSIIKQQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O3/c1-30(2,3)41(28-25(38-44-39-28)27-36-23-9-4-5-10-24(23)37-27)29(43)40-14-13-20-19(11-12-21(26(35)42)22(20)16-40)17-7-6-8-18(15-17)31(32,33)34/h4-12,15,21-22H,13-14,16H2,1-3H3,(H2,35,42)(H,36,37).
What are the key properties of 2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 605.62 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 137198198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).