(2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C22H19F7N2O5 — CID 170407745

IUPAC(2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCC(=O)c1c/c(=N/C(=O)[C@@H]2O[C@](C)(C(F)(F)F)[C@H](C)[C@@H]2c2ccc(F)c(F)c2OC(F)F)ccn1O
InChIInChI=1S/C22H19F7N2O5/c1-9-15(12-4-5-13(23)16(24)17(12)35-20(25)26)18(36-21(9,3)22(27,28)29)19(33)30-11-6-7-31(34)14(8-11)10(2)32/h4-9,15,18,20,34H,1-3H3/b30-11+/t9-,15-,18-,21+/m1/s1
InChIKeyBPWVDVOBEMWFBO-DTGKXPPUSA-N
MW524.39 g/mol
LogP4.37
Rot. Bonds5

About (2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 170407745) has the molecular formula C22H19F7N2O5 and a molecular weight of 524.39 g/mol. Its IUPAC name is (2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID170407745
Molecular FormulaC22H19F7N2O5
Molecular Weight524.39 g/mol
Exact Mass524.12
IUPAC Name(2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCC(=O)c1c/c(=N/C(=O)[C@@H]2O[C@](C)(C(F)(F)F)[C@H](C)[C@@H]2c2ccc(F)c(F)c2OC(F)F)ccn1O
InChIInChI=1S/C22H19F7N2O5/c1-9-15(12-4-5-13(23)16(24)17(12)35-20(25)26)18(36-21(9,3)22(27,28)29)19(33)30-11-6-7-31(34)14(8-11)10(2)32/h4-9,15,18,20,34H,1-3H3/b30-11+/t9-,15-,18-,21+/m1/s1
InChIKeyBPWVDVOBEMWFBO-DTGKXPPUSA-N
XLogP4.37
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 170407745) is (2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is CC(=O)c1c/c(=N/C(=O)[C@@H]2O[C@](C)(C(F)(F)F)[C@H](C)[C@@H]2c2ccc(F)c(F)c2OC(F)F)ccn1O.
What is the InChIKey of (2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is BPWVDVOBEMWFBO-DTGKXPPUSA-N. The full InChI is InChI=1S/C22H19F7N2O5/c1-9-15(12-4-5-13(23)16(24)17(12)35-20(25)26)18(36-21(9,3)22(27,28)29)19(33)30-11-6-7-31(34)14(8-11)10(2)32/h4-9,15,18,20,34H,1-3H3/b30-11+/t9-,15-,18-,21+/m1/s1.
What are the key properties of (2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 524.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 170407745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).