(2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide

C23H23F5N2O4 — CID 167211857

IUPAC(2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2OCC2COC2)[C@H](C(=O)Nc2cccnc2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C23H23F5N2O4/c1-12-17(15-5-6-16(24)18(25)19(15)33-11-13-9-32-10-13)20(34-22(12,2)23(26,27)28)21(31)30-14-4-3-7-29-8-14/h3-8,12-13,17,20H,9-11H2,1-2H3,(H,30,31)/t12-,17-,20+,22+/m0/s1
InChIKeyDLHMUTFPZQICFP-IEYSZXAASA-N
MW486.44 g/mol
LogP4.46
Rot. Bonds6

About (2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167211857) has the molecular formula C23H23F5N2O4 and a molecular weight of 486.44 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID167211857
Molecular FormulaC23H23F5N2O4
Molecular Weight486.44 g/mol
Exact Mass486.16
IUPAC Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2OCC2COC2)[C@H](C(=O)Nc2cccnc2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C23H23F5N2O4/c1-12-17(15-5-6-16(24)18(25)19(15)33-11-13-9-32-10-13)20(34-22(12,2)23(26,27)28)21(31)30-14-4-3-7-29-8-14/h3-8,12-13,17,20H,9-11H2,1-2H3,(H,30,31)/t12-,17-,20+,22+/m0/s1
InChIKeyDLHMUTFPZQICFP-IEYSZXAASA-N
XLogP4.46
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Related Compounds

3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-pyridazin-4-yl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 172713074
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167212379
(2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 170959238
(2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 176882162
methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
CID 166159512
(2S,3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 170407687
(4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160813
(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166161102
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160764
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1-(dimethylamino)-2-methoxyethyl]-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160197
(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160828
4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 177357772

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 167211857) is (2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide is C[C@H]1[C@@H](c2ccc(F)c(F)c2OCC2COC2)[C@H](C(=O)Nc2cccnc2)O[C@@]1(C)C(F)(F)F.
What is the InChIKey of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is DLHMUTFPZQICFP-IEYSZXAASA-N. The full InChI is InChI=1S/C23H23F5N2O4/c1-12-17(15-5-6-16(24)18(25)19(15)33-11-13-9-32-10-13)20(34-22(12,2)23(26,27)28)21(31)30-14-4-3-7-29-8-14/h3-8,12-13,17,20H,9-11H2,1-2H3,(H,30,31)/t12-,17-,20+,22+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 486.44 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 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-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167211857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).