1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine

C28H32F3N2O4S- — CID 91801407

IUPAC1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
SMILESCC1(C)Cc2cc(N(C3CC3)S(=O)[O-])cc(OCCCN3CC=C(c4cccc(C(F)(F)F)c4)CC3)c2O1
InChIInChI=1S/C28H33F3N2O4S/c1-27(2)18-21-16-24(33(38(34)35)23-7-8-23)17-25(26(21)37-27)36-14-4-11-32-12-9-19(10-13-32)20-5-3-6-22(15-20)28(29,30)31/h3,5-6,9,15-17,23H,4,7-8,10-14,18H2,1-2H3,(H,34,35)/p-1
InChIKeyISVMUHDCILFMAN-UHFFFAOYSA-M
MW549.64 g/mol
LogP5.74
Rot. Bonds9

About 1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine

1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine (PubChem CID 91801407) has the molecular formula C28H32F3N2O4S- and a molecular weight of 549.64 g/mol. Its IUPAC name is 1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
PubChem CID91801407
Molecular FormulaC28H32F3N2O4S-
Molecular Weight549.64 g/mol
Exact Mass549.20
IUPAC Name1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
SMILESCC1(C)Cc2cc(N(C3CC3)S(=O)[O-])cc(OCCCN3CC=C(c4cccc(C(F)(F)F)c4)CC3)c2O1
InChIInChI=1S/C28H33F3N2O4S/c1-27(2)18-21-16-24(33(38(34)35)23-7-8-23)17-25(26(21)37-27)36-14-4-11-32-12-9-19(10-13-32)20-5-3-6-22(15-20)28(29,30)31/h3,5-6,9,15-17,23H,4,7-8,10-14,18H2,1-2H3,(H,34,35)/p-1
InChIKeyISVMUHDCILFMAN-UHFFFAOYSA-M
XLogP5.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine (CID 91801407) is 1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine is CC1(C)Cc2cc(N(C3CC3)S(=O)[O-])cc(OCCCN3CC=C(c4cccc(C(F)(F)F)c4)CC3)c2O1.
What is the InChIKey of 1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The InChIKey is ISVMUHDCILFMAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H33F3N2O4S/c1-27(2)18-21-16-24(33(38(34)35)23-7-8-23)17-25(26(21)37-27)36-14-4-11-32-12-9-19(10-13-32)20-5-3-6-22(15-20)28(29,30)31/h3,5-6,9,15-17,23H,4,7-8,10-14,18H2,1-2H3,(H,34,35)/p-1.
What are the key properties of 1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine has a molecular weight of 549.64 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-[cyclopropyl(sulfinato)amino]-2,2-dimethyl-3H-1-benzofuran-7-yl]oxy]propyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 91801407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).