(3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C29H31F4N3O5S — CID 59792108

IUPAC(3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCOCCNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(F)c1
InChIInChI=1S/C29H31F4N3O5S/c1-40-13-11-34-18-19-8-9-24-25(10-12-41-27(24)14-19)35-28(37)17-26(20-4-2-6-22(30)15-20)36-42(38,39)23-7-3-5-21(16-23)29(31,32)33/h2-9,14-16,25-26,34,36H,10-13,17-18H2,1H3,(H,35,37)/t25-,26-/m1/s1
InChIKeyIKNYEVQXUZUMMG-CLJLJLNGSA-N
MW609.64 g/mol
LogP4.63
Rot. Bonds12

About (3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

(3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 59792108) has the molecular formula C29H31F4N3O5S and a molecular weight of 609.64 g/mol. Its IUPAC name is (3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name(3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID59792108
Molecular FormulaC29H31F4N3O5S
Molecular Weight609.64 g/mol
Exact Mass609.19
IUPAC Name(3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCOCCNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(F)c1
InChIInChI=1S/C29H31F4N3O5S/c1-40-13-11-34-18-19-8-9-24-25(10-12-41-27(24)14-19)35-28(37)17-26(20-4-2-6-22(30)15-20)36-42(38,39)23-7-3-5-21(16-23)29(31,32)33/h2-9,14-16,25-26,34,36H,10-13,17-18H2,1H3,(H,35,37)/t25-,26-/m1/s1
InChIKeyIKNYEVQXUZUMMG-CLJLJLNGSA-N
XLogP4.63
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.64
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of (3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 59792108) is (3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for (3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for (3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is COCCNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(F)c1.
What is the InChIKey of (3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is IKNYEVQXUZUMMG-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H31F4N3O5S/c1-40-13-11-34-18-19-8-9-24-25(10-12-41-27(24)14-19)35-28(37)17-26(20-4-2-6-22(30)15-20)36-42(38,39)23-7-3-5-21(16-23)29(31,32)33/h2-9,14-16,25-26,34,36H,10-13,17-18H2,1H3,(H,35,37)/t25-,26-/m1/s1.
What are the key properties of (3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
(3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 609.64 g/mol, XLogP of 4.63, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 59792108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).