(2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C20H18BrF5N2O3 — CID 167211949

IUPAC(2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccc(Br)nc3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C20H18BrF5N2O3/c1-9-14(11-5-6-12(22)15(23)16(11)30-3)17(31-19(9,2)20(24,25)26)18(29)28-10-4-7-13(21)27-8-10/h4-9,14,17H,1-3H3,(H,28,29)/t9-,14-,17+,19+/m0/s1
InChIKeySHSTYEWFOQZMNW-IUWPEGGASA-N
MW509.27 g/mol
LogP5.21
Rot. Bonds4

About (2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167211949) has the molecular formula C20H18BrF5N2O3 and a molecular weight of 509.27 g/mol. Its IUPAC name is (2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID167211949
Molecular FormulaC20H18BrF5N2O3
Molecular Weight509.27 g/mol
Exact Mass508.04
IUPAC Name(2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccc(Br)nc3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C20H18BrF5N2O3/c1-9-14(11-5-6-12(22)15(23)16(11)30-3)17(31-19(9,2)20(24,25)26)18(29)28-10-4-7-13(21)27-8-10/h4-9,14,17H,1-3H3,(H,28,29)/t9-,14-,17+,19+/m0/s1
InChIKeySHSTYEWFOQZMNW-IUWPEGGASA-N
XLogP5.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.27
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 167211949) is (2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3ccc(Br)nc3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is SHSTYEWFOQZMNW-IUWPEGGASA-N. The full InChI is InChI=1S/C20H18BrF5N2O3/c1-9-14(11-5-6-12(22)15(23)16(11)30-3)17(31-19(9,2)20(24,25)26)18(29)28-10-4-7-13(21)27-8-10/h4-9,14,17H,1-3H3,(H,28,29)/t9-,14-,17+,19+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 509.27 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167211949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).