[2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

About [2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

[2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (PubChem CID 163518392) has the molecular formula C31H39F3N2O7 and a molecular weight of 608.65 g/mol. Its IUPAC name is [2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

Molecular Properties

Compound Name	[2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
PubChem CID	163518392
Molecular Formula	C31H39F3N2O7
Molecular Weight	608.65 g/mol
Exact Mass	608.27
IUPAC Name	[2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
SMILES	CCCC[C@@H]1[C@@H](Cc2ccc(C(F)(F)F)cc2)CCCC(NC(=O)c2nccc(OC)c2OCOC(C)=O)C(=O)O[C@H]1C
InChI	InChI=1S/C31H39F3N2O7/c1-5-6-9-24-19(2)43-30(39)25(10-7-8-22(24)17-21-11-13-23(14-12-21)31(32,33)34)36-29(38)27-28(42-18-41-20(3)37)26(40-4)15-16-35-27/h11-16,19,22,24-25H,5-10,17-18H2,1-4H3,(H,36,38)/t19-,22+,24-,25?/m0/s1
InChIKey	DISMPCKEDVUTOZ-BKHZYUBBSA-N
XLogP	5.89
TPSA	113.05 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (CID 163518392) is [2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

What is the SMILES notation for [2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The canonical SMILES for [2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is CCCC[C@@H]1[C@@H](Cc2ccc(C(F)(F)F)cc2)CCCC(NC(=O)c2nccc(OC)c2OCOC(C)=O)C(=O)O[C@H]1C.

What is the InChIKey of [2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The InChIKey is DISMPCKEDVUTOZ-BKHZYUBBSA-N. The full InChI is InChI=1S/C31H39F3N2O7/c1-5-6-9-24-19(2)43-30(39)25(10-7-8-22(24)17-21-11-13-23(14-12-21)31(32,33)34)36-29(38)27-28(42-18-41-20(3)37)26(40-4)15-16-35-27/h11-16,19,22,24-25H,5-10,17-18H2,1-4H3,(H,36,38)/t19-,22+,24-,25?/m0/s1.

What are the key properties of [2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

[2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate has a molecular weight of 608.65 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 163518392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).