(3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C27H26F3N3O4S — CID 162580156

About (3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

(3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 162580156) has the molecular formula C27H26F3N3O4S and a molecular weight of 545.58 g/mol. Its IUPAC name is (3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

• Compound Name: (3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
• PubChem CID: 162580156
• Molecular Formula: C27H26F3N3O4S
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.16
• IUPAC Name: (3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
• SMILES: NCCc1ccc2c(c1)OCCC2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C1=CC=C=C=C1
• InChI: InChI=1S/C27H26F3N3O4S/c28-27(29,30)20-7-4-8-21(16-20)38(35,36)33-24(19-5-2-1-3-6-19)17-26(34)32-23-12-14-37-25-15-18(11-13-31)9-10-22(23)25/h2,4-10,15-16,23-24,33H,11-14,17,31H2,(H,32,34)/t23?,24-/m1/s1
• InChIKey: GIGXHZPBNSFRJP-XMMISQBUSA-N
• XLogP: 3.69
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

The IUPAC name of (3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 162580156) is (3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

What is the SMILES notation for (3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

The canonical SMILES for (3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is NCCc1ccc2c(c1)OCCC2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C1=CC=C=C=C1.

What is the InChIKey of (3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

The InChIKey is GIGXHZPBNSFRJP-XMMISQBUSA-N. The full InChI is InChI=1S/C27H26F3N3O4S/c28-27(29,30)20-7-4-8-21(16-20)38(35,36)33-24(19-5-2-1-3-6-19)17-26(34)32-23-12-14-37-25-15-18(11-13-31)9-10-22(23)25/h2,4-10,15-16,23-24,33H,11-14,17,31H2,(H,32,34)/t23?,24-/m1/s1.

What are the key properties of (3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

(3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 545.58 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 162580156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).