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

C31H31ClF3N5O2 — CID 118930529

IUPAC2-N-tert-butyl-8-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)NCCc3nc4ccc(Cl)cc4[nH]3)c2C1
InChIInChI=1S/C31H31ClF3N5O2/c1-30(2,3)39-29(42)40-14-12-22-21(18-5-4-6-19(15-18)31(33,34)35)8-9-23(24(22)17-40)28(41)36-13-11-27-37-25-10-7-20(32)16-26(25)38-27/h4-10,15-16H,11-14,17H2,1-3H3,(H,36,41)(H,37,38)(H,39,42)
InChIKeyBYRNJWXIEUNTEX-UHFFFAOYSA-N
MW598.07 g/mol
LogP6.74
Rot. Bonds5

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

2-N-tert-butyl-8-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930529) has the molecular formula C31H31ClF3N5O2 and a molecular weight of 598.07 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930529
Molecular FormulaC31H31ClF3N5O2
Molecular Weight598.07 g/mol
Exact Mass597.21
IUPAC Name2-N-tert-butyl-8-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)NCCc3nc4ccc(Cl)cc4[nH]3)c2C1
InChIInChI=1S/C31H31ClF3N5O2/c1-30(2,3)39-29(42)40-14-12-22-21(18-5-4-6-19(15-18)31(33,34)35)8-9-23(24(22)17-40)28(41)36-13-11-27-37-25-10-7-20(32)16-26(25)38-27/h4-10,15-16H,11-14,17H2,1-3H3,(H,36,41)(H,37,38)(H,39,42)
InChIKeyBYRNJWXIEUNTEX-UHFFFAOYSA-N
XLogP6.74
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.07
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-N-tert-butyl-8-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-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 2-N-tert-butyl-8-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930529) is 2-N-tert-butyl-8-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)NCCc3nc4ccc(Cl)cc4[nH]3)c2C1.
What is the InChIKey of 2-N-tert-butyl-8-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is BYRNJWXIEUNTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N5O2/c1-30(2,3)39-29(42)40-14-12-22-21(18-5-4-6-19(15-18)31(33,34)35)8-9-23(24(22)17-40)28(41)36-13-11-27-37-25-10-7-20(32)16-26(25)38-27/h4-10,15-16H,11-14,17H2,1-3H3,(H,36,41)(H,37,38)(H,39,42).
What are the key properties of 2-N-tert-butyl-8-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 598.07 g/mol, XLogP of 6.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).