N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide

C29H32F2N2O3 — CID 58832540

IUPACN-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide
SMILESCCOCCCN(C)Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3F)cc1F)[C@H](O)C2
InChIInChI=1S/C29H32F2N2O3/c1-3-36-14-6-13-33(2)18-19-9-10-21-17-27(34)28(24(21)15-19)32-29(35)23-12-11-20(16-26(23)31)22-7-4-5-8-25(22)30/h4-5,7-12,15-16,27-28,34H,3,6,13-14,17-18H2,1-2H3,(H,32,35)/t27-,28-/m1/s1
InChIKeyJPAJYOFUKSLALR-VSGBNLITSA-N
MW494.58 g/mol
LogP4.88
Rot. Bonds10

About N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide

N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide (PubChem CID 58832540) has the molecular formula C29H32F2N2O3 and a molecular weight of 494.58 g/mol. Its IUPAC name is N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide
PubChem CID58832540
Molecular FormulaC29H32F2N2O3
Molecular Weight494.58 g/mol
Exact Mass494.24
IUPAC NameN-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide
SMILESCCOCCCN(C)Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3F)cc1F)[C@H](O)C2
InChIInChI=1S/C29H32F2N2O3/c1-3-36-14-6-13-33(2)18-19-9-10-21-17-27(34)28(24(21)15-19)32-29(35)23-12-11-20(16-26(23)31)22-7-4-5-8-25(22)30/h4-5,7-12,15-16,27-28,34H,3,6,13-14,17-18H2,1-2H3,(H,32,35)/t27-,28-/m1/s1
InChIKeyJPAJYOFUKSLALR-VSGBNLITSA-N
XLogP4.88
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide?
The IUPAC name of N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide (CID 58832540) is N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide.
What is the SMILES notation for N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide?
The canonical SMILES for N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide is CCOCCCN(C)Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3F)cc1F)[C@H](O)C2.
What is the InChIKey of N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide?
The InChIKey is JPAJYOFUKSLALR-VSGBNLITSA-N. The full InChI is InChI=1S/C29H32F2N2O3/c1-3-36-14-6-13-33(2)18-19-9-10-21-17-27(34)28(24(21)15-19)32-29(35)23-12-11-20(16-26(23)31)22-7-4-5-8-25(22)30/h4-5,7-12,15-16,27-28,34H,3,6,13-14,17-18H2,1-2H3,(H,32,35)/t27-,28-/m1/s1.
What are the key properties of N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide?
N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide has a molecular weight of 494.58 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide is sourced from PubChem (CID 58832540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).