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

C32H34F3N5O2 — CID 118930586

IUPAC2-N-tert-butyl-8-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCn1c(CCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)nc2ccccc21
InChIInChI=1S/C32H34F3N5O2/c1-31(2,3)38-30(42)40-17-15-23-22(20-8-7-9-21(18-20)32(33,34)35)12-13-24(25(23)19-40)29(41)36-16-14-28-37-26-10-5-6-11-27(26)39(28)4/h5-13,18H,14-17,19H2,1-4H3,(H,36,41)(H,38,42)
InChIKeyVVUDWCKPHYYUGV-UHFFFAOYSA-N
MW577.65 g/mol
LogP6.10
Rot. Bonds5

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

2-N-tert-butyl-8-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930586) has the molecular formula C32H34F3N5O2 and a molecular weight of 577.65 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[2-(1-methylbenzimidazol-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-(1-methylbenzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930586
Molecular FormulaC32H34F3N5O2
Molecular Weight577.65 g/mol
Exact Mass577.27
IUPAC Name2-N-tert-butyl-8-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCn1c(CCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)nc2ccccc21
InChIInChI=1S/C32H34F3N5O2/c1-31(2,3)38-30(42)40-17-15-23-22(20-8-7-9-21(18-20)32(33,34)35)12-13-24(25(23)19-40)29(41)36-16-14-28-37-26-10-5-6-11-27(26)39(28)4/h5-13,18H,14-17,19H2,1-4H3,(H,36,41)(H,38,42)
InChIKeyVVUDWCKPHYYUGV-UHFFFAOYSA-N
XLogP6.10
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-N-tert-butyl-8-N-[2-(1-methylbenzimidazol-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-(1-methylbenzimidazol-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-(1-methylbenzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930586) is 2-N-tert-butyl-8-N-[2-(1-methylbenzimidazol-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-(1-methylbenzimidazol-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-(1-methylbenzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is Cn1c(CCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)nc2ccccc21.
What is the InChIKey of 2-N-tert-butyl-8-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is VVUDWCKPHYYUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O2/c1-31(2,3)38-30(42)40-17-15-23-22(20-8-7-9-21(18-20)32(33,34)35)12-13-24(25(23)19-40)29(41)36-16-14-28-37-26-10-5-6-11-27(26)39(28)4/h5-13,18H,14-17,19H2,1-4H3,(H,36,41)(H,38,42).
What are the key properties of 2-N-tert-butyl-8-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 577.65 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).