N-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

C20H20F3N5O2 — CID 118929845

IUPACN-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESNN1Cc2ccccc2C[C@H]1[C@H](O)CNC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)19-26-14-6-5-12(7-15(14)27-19)18(30)25-9-17(29)16-8-11-3-1-2-4-13(11)10-28(16)24/h1-7,16-17,29H,8-10,24H2,(H,25,30)(H,26,27)/t16-,17+/m0/s1
InChIKeyUYIRUVNSXYWQLA-DLBZAZTESA-N
MW419.41 g/mol
LogP1.97
Rot. Bonds4

About N-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

N-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 118929845) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is N-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
PubChem CID118929845
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC NameN-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESNN1Cc2ccccc2C[C@H]1[C@H](O)CNC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)19-26-14-6-5-12(7-15(14)27-19)18(30)25-9-17(29)16-8-11-3-1-2-4-13(11)10-28(16)24/h1-7,16-17,29H,8-10,24H2,(H,25,30)(H,26,27)/t16-,17+/m0/s1
InChIKeyUYIRUVNSXYWQLA-DLBZAZTESA-N
XLogP1.97
TPSA107.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (CID 118929845) is N-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is NN1Cc2ccccc2C[C@H]1[C@H](O)CNC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of N-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is UYIRUVNSXYWQLA-DLBZAZTESA-N. The full InChI is InChI=1S/C20H20F3N5O2/c21-20(22,23)19-26-14-6-5-12(7-15(14)27-19)18(30)25-9-17(29)16-8-11-3-1-2-4-13(11)10-28(16)24/h1-7,16-17,29H,8-10,24H2,(H,25,30)(H,26,27)/t16-,17+/m0/s1.
What are the key properties of N-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
N-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 118929845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).