(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

C26H27F5N2O5 — CID 166160142

IUPAC(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1ncc([C@@H]2CCOC2)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OCC=O
InChIInChI=1S/C26H27F5N2O5/c1-13-20(17-4-5-18(27)21(28)22(17)37-9-7-34)23(38-25(13,3)26(29,30)31)24(35)33-19-10-16(11-32-14(19)2)15-6-8-36-12-15/h4-5,7,10-11,13,15,20,23H,6,8-9,12H2,1-3H3,(H,33,35)/t13-,15+,20-,23+,25+/m0/s1
InChIKeyRAHSLVYZOCFRPJ-BJWNIDKLSA-N
MW542.50 g/mol
LogP4.83
Rot. Bonds7

About (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166160142) has the molecular formula C26H27F5N2O5 and a molecular weight of 542.50 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166160142
Molecular FormulaC26H27F5N2O5
Molecular Weight542.50 g/mol
Exact Mass542.18
IUPAC Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1ncc([C@@H]2CCOC2)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OCC=O
InChIInChI=1S/C26H27F5N2O5/c1-13-20(17-4-5-18(27)21(28)22(17)37-9-7-34)23(38-25(13,3)26(29,30)31)24(35)33-19-10-16(11-32-14(19)2)15-6-8-36-12-15/h4-5,7,10-11,13,15,20,23H,6,8-9,12H2,1-3H3,(H,33,35)/t13-,15+,20-,23+,25+/m0/s1
InChIKeyRAHSLVYZOCFRPJ-BJWNIDKLSA-N
XLogP4.83
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166160142) is (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is Cc1ncc([C@@H]2CCOC2)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OCC=O.
What is the InChIKey of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is RAHSLVYZOCFRPJ-BJWNIDKLSA-N. The full InChI is InChI=1S/C26H27F5N2O5/c1-13-20(17-4-5-18(27)21(28)22(17)37-9-7-34)23(38-25(13,3)26(29,30)31)24(35)33-19-10-16(11-32-14(19)2)15-6-8-36-12-15/h4-5,7,10-11,13,15,20,23H,6,8-9,12H2,1-3H3,(H,33,35)/t13-,15+,20-,23+,25+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 542.50 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-oxoethoxy)phenyl]-4,5-dimethyl-N-[2-methyl-5-[(3S)-oxolan-3-yl]-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166160142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).