amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

About amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 129259813) has the molecular formula C29H31F3N2O5 and a molecular weight of 544.57 g/mol. Its IUPAC name is amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Name	amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID	129259813
Molecular Formula	C29H31F3N2O5
Molecular Weight	544.57 g/mol
Exact Mass	544.22
IUPAC Name	amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILES	CCn1ccc(-c2ccc(C(F)(F)F)c(C(OC(C)(C)C)C(=O)ON)c2-c2ccc3c(c2)CCCO3)cc1=O
InChI	InChI=1S/C29H31F3N2O5/c1-5-34-13-12-17(16-23(34)35)20-9-10-21(29(30,31)32)25(26(27(36)39-33)38-28(2,3)4)24(20)19-8-11-22-18(15-19)7-6-14-37-22/h8-13,15-16,26H,5-7,14,33H2,1-4H3
InChIKey	UCMSZZIPGSQJBJ-UHFFFAOYSA-N
XLogP	5.82
TPSA	92.78 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 129259813) is amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCn1ccc(-c2ccc(C(F)(F)F)c(C(OC(C)(C)C)C(=O)ON)c2-c2ccc3c(c2)CCCO3)cc1=O.

What is the InChIKey of amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is UCMSZZIPGSQJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O5/c1-5-34-13-12-17(16-23(34)35)20-9-10-21(29(30,31)32)25(26(27(36)39-33)38-28(2,3)4)24(20)19-8-11-22-18(15-19)7-6-14-37-22/h8-13,15-16,26H,5-7,14,33H2,1-4H3.

What are the key properties of amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 544.57 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 129259813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).