N-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide

C32H29FN4O2 — CID 91432606

IUPACN-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
SMILESO=C(N[C@@H]1c2cc(CNCCn3cnc4ccccc43)ccc2C[C@H]1O)c1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C32H29FN4O2/c33-27-17-23(22-6-2-1-3-7-22)12-13-25(27)32(39)36-31-26-16-21(10-11-24(26)18-30(31)38)19-34-14-15-37-20-35-28-8-4-5-9-29(28)37/h1-13,16-17,20,30-31,34,38H,14-15,18-19H2,(H,36,39)/t30-,31-/m1/s1
InChIKeyWEAGAHNBDXZQBP-FIRIVFDPSA-N
MW520.61 g/mol
LogP5.02
Rot. Bonds8

About N-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide

N-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide (PubChem CID 91432606) has the molecular formula C32H29FN4O2 and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
PubChem CID91432606
Molecular FormulaC32H29FN4O2
Molecular Weight520.61 g/mol
Exact Mass520.23
IUPAC NameN-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
SMILESO=C(N[C@@H]1c2cc(CNCCn3cnc4ccccc43)ccc2C[C@H]1O)c1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C32H29FN4O2/c33-27-17-23(22-6-2-1-3-7-22)12-13-25(27)32(39)36-31-26-16-21(10-11-24(26)18-30(31)38)19-34-14-15-37-20-35-28-8-4-5-9-29(28)37/h1-13,16-17,20,30-31,34,38H,14-15,18-19H2,(H,36,39)/t30-,31-/m1/s1
InChIKeyWEAGAHNBDXZQBP-FIRIVFDPSA-N
XLogP5.02
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide?
The IUPAC name of N-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide (CID 91432606) is N-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide.
What is the SMILES notation for N-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide?
The canonical SMILES for N-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide is O=C(N[C@@H]1c2cc(CNCCn3cnc4ccccc43)ccc2C[C@H]1O)c1ccc(-c2ccccc2)cc1F.
What is the InChIKey of N-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide?
The InChIKey is WEAGAHNBDXZQBP-FIRIVFDPSA-N. The full InChI is InChI=1S/C32H29FN4O2/c33-27-17-23(22-6-2-1-3-7-22)12-13-25(27)32(39)36-31-26-16-21(10-11-24(26)18-30(31)38)19-34-14-15-37-20-35-28-8-4-5-9-29(28)37/h1-13,16-17,20,30-31,34,38H,14-15,18-19H2,(H,36,39)/t30-,31-/m1/s1.
What are the key properties of N-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide?
N-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide has a molecular weight of 520.61 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide is sourced from PubChem (CID 91432606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).