(3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride

About (3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride

(3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride (PubChem CID 159394573) has the molecular formula C22H20F6N2O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is (3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride.

Molecular Properties

Compound Name	(3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride
PubChem CID	159394573
Molecular Formula	C22H20F6N2O4
Molecular Weight	490.40 g/mol
Exact Mass	490.13
IUPAC Name	(3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride
SMILES	CC(=O)c1cc(NC(=O)C2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)cc2)ccn1.O=C(F)F
InChI	InChI=1S/C21H20F4N2O3.CF2O/c1-11-17(13-4-6-14(22)7-5-13)18(30-20(11,3)21(23,24)25)19(29)27-15-8-9-26-16(10-15)12(2)28;2-1(3)4/h4-11,17-18H,1-3H3,(H,26,27,29);/t11-,17-,18?,20+;/m0./s1
InChIKey	LMNXLEPZTPMDMR-DDESKQNKSA-N
XLogP	5.55
TPSA	85.36 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.40
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride?

The IUPAC name of (3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride (CID 159394573) is (3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride.

What is the SMILES notation for (3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride?

The canonical SMILES for (3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride is CC(=O)c1cc(NC(=O)C2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)cc2)ccn1.O=C(F)F.

What is the InChIKey of (3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride?

The InChIKey is LMNXLEPZTPMDMR-DDESKQNKSA-N. The full InChI is InChI=1S/C21H20F4N2O3.CF2O/c1-11-17(13-4-6-14(22)7-5-13)18(30-20(11,3)21(23,24)25)19(29)27-15-8-9-26-16(10-15)12(2)28;2-1(3)4/h4-11,17-18H,1-3H3,(H,26,27,29);/t11-,17-,18?,20+;/m0./s1.

What are the key properties of (3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride?

(3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride has a molecular weight of 490.40 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride is sourced from PubChem (CID 159394573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).