6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C45H36F3N5O4S — CID 67771098

IUPAC6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESNC(=O)C1c2ccc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3C(=O)Nc3ccc4c(c3)CCN(C(=O)c3ccccn3)C4)cc2CCN1C(=O)Cc1ccsc1
InChIInChI=1S/C45H36F3N5O4S/c46-45(47,48)33-11-7-28(8-12-33)35-4-3-5-36(30-10-14-37-31(23-30)16-20-53(41(37)42(49)55)39(54)22-27-17-21-58-26-27)40(35)43(56)51-34-13-9-32-25-52(19-15-29(32)24-34)44(57)38-6-1-2-18-50-38/h1-14,17-18,21,23-24,26,41H,15-16,19-20,22,25H2,(H2,49,55)(H,51,56)
InChIKeyFWBDKMYGUQUFCI-UHFFFAOYSA-N
MW799.88 g/mol
LogP8.10
Rot. Bonds8

About 6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 67771098) has the molecular formula C45H36F3N5O4S and a molecular weight of 799.88 g/mol. Its IUPAC name is 6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID67771098
Molecular FormulaC45H36F3N5O4S
Molecular Weight799.88 g/mol
Exact Mass799.24
IUPAC Name6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESNC(=O)C1c2ccc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3C(=O)Nc3ccc4c(c3)CCN(C(=O)c3ccccn3)C4)cc2CCN1C(=O)Cc1ccsc1
InChIInChI=1S/C45H36F3N5O4S/c46-45(47,48)33-11-7-28(8-12-33)35-4-3-5-36(30-10-14-37-31(23-30)16-20-53(41(37)42(49)55)39(54)22-27-17-21-58-26-27)40(35)43(56)51-34-13-9-32-25-52(19-15-29(32)24-34)44(57)38-6-1-2-18-50-38/h1-14,17-18,21,23-24,26,41H,15-16,19-20,22,25H2,(H2,49,55)(H,51,56)
InChIKeyFWBDKMYGUQUFCI-UHFFFAOYSA-N
XLogP8.10
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.88
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 67771098) is 6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is NC(=O)C1c2ccc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3C(=O)Nc3ccc4c(c3)CCN(C(=O)c3ccccn3)C4)cc2CCN1C(=O)Cc1ccsc1.
What is the InChIKey of 6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is FWBDKMYGUQUFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36F3N5O4S/c46-45(47,48)33-11-7-28(8-12-33)35-4-3-5-36(30-10-14-37-31(23-30)16-20-53(41(37)42(49)55)39(54)22-27-17-21-58-26-27)40(35)43(56)51-34-13-9-32-25-52(19-15-29(32)24-34)44(57)38-6-1-2-18-50-38/h1-14,17-18,21,23-24,26,41H,15-16,19-20,22,25H2,(H2,49,55)(H,51,56).
What are the key properties of 6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 799.88 g/mol, XLogP of 8.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 67771098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).