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

C21H21F5N2O4 — CID 166159030

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccc(CO)nc3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H21F5N2O4/c1-10-15(13-6-7-14(22)16(23)17(13)31-3)18(32-20(10,2)21(24,25)26)19(30)28-11-4-5-12(9-29)27-8-11/h4-8,10,15,18,29H,9H2,1-3H3,(H,28,30)/t10-,15-,18+,20+/m0/s1
InChIKeyMHHVFEJCLTXJAR-WJVRSIEWSA-N
MW460.40 g/mol
LogP3.94
Rot. Bonds5

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

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166159030) has the molecular formula C21H21F5N2O4 and a molecular weight of 460.40 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166159030
Molecular FormulaC21H21F5N2O4
Molecular Weight460.40 g/mol
Exact Mass460.14
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccc(CO)nc3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H21F5N2O4/c1-10-15(13-6-7-14(22)16(23)17(13)31-3)18(32-20(10,2)21(24,25)26)19(30)28-11-4-5-12(9-29)27-8-11/h4-8,10,15,18,29H,9H2,1-3H3,(H,28,30)/t10-,15-,18+,20+/m0/s1
InChIKeyMHHVFEJCLTXJAR-WJVRSIEWSA-N
XLogP3.94
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166159030) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3ccc(CO)nc3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is MHHVFEJCLTXJAR-WJVRSIEWSA-N. The full InChI is InChI=1S/C21H21F5N2O4/c1-10-15(13-6-7-14(22)16(23)17(13)31-3)18(32-20(10,2)21(24,25)26)19(30)28-11-4-5-12(9-29)27-8-11/h4-8,10,15,18,29H,9H2,1-3H3,(H,28,30)/t10-,15-,18+,20+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 460.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166159030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).