8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

C30H27F6N5O3 — CID 118930550

IUPAC8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCOc1ccc2nc(CCNC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)c4c3CN(C(=O)NCC(F)(F)F)CC4)[nH]c2c1
InChIInChI=1S/C30H27F6N5O3/c1-44-19-5-8-24-25(14-19)40-26(39-24)9-11-37-27(42)22-7-6-20(17-3-2-4-18(13-17)30(34,35)36)21-10-12-41(15-23(21)22)28(43)38-16-29(31,32)33/h2-8,13-14H,9-12,15-16H2,1H3,(H,37,42)(H,38,43)(H,39,40)
InChIKeyKNWWIHBVVRZKLH-UHFFFAOYSA-N
MW619.57 g/mol
LogP5.86
Rot. Bonds7

About 8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930550) has the molecular formula C30H27F6N5O3 and a molecular weight of 619.57 g/mol. Its IUPAC name is 8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930550
Molecular FormulaC30H27F6N5O3
Molecular Weight619.57 g/mol
Exact Mass619.20
IUPAC Name8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCOc1ccc2nc(CCNC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)c4c3CN(C(=O)NCC(F)(F)F)CC4)[nH]c2c1
InChIInChI=1S/C30H27F6N5O3/c1-44-19-5-8-24-25(14-19)40-26(39-24)9-11-37-27(42)22-7-6-20(17-3-2-4-18(13-17)30(34,35)36)21-10-12-41(15-23(21)22)28(43)38-16-29(31,32)33/h2-8,13-14H,9-12,15-16H2,1H3,(H,37,42)(H,38,43)(H,39,40)
InChIKeyKNWWIHBVVRZKLH-UHFFFAOYSA-N
XLogP5.86
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.57
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930550) is 8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is COc1ccc2nc(CCNC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)c4c3CN(C(=O)NCC(F)(F)F)CC4)[nH]c2c1.
What is the InChIKey of 8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is KNWWIHBVVRZKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N5O3/c1-44-19-5-8-24-25(14-19)40-26(39-24)9-11-37-27(42)22-7-6-20(17-3-2-4-18(13-17)30(34,35)36)21-10-12-41(15-23(21)22)28(43)38-16-29(31,32)33/h2-8,13-14H,9-12,15-16H2,1H3,(H,37,42)(H,38,43)(H,39,40).
What are the key properties of 8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 619.57 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-N-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).