(2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide

C22H24F2N2O3 — CID 170407918

IUPAC(2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide
SMILESCC(=O)c1cc(NC(=O)[C@@H]2OC(C)(C)[C@H](C)[C@H]2c2ccc(F)c(F)c2C)ccn1
InChIInChI=1S/C22H24F2N2O3/c1-11-15(6-7-16(23)19(11)24)18-12(2)22(4,5)29-20(18)21(28)26-14-8-9-25-17(10-14)13(3)27/h6-10,12,18,20H,1-5H3,(H,25,26,28)/t12-,18+,20-/m1/s1
InChIKeyUEMDIIDHKUORLE-CCMJGWDWSA-N
MW402.44 g/mol
LogP4.41
Rot. Bonds4

About (2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide

(2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide (PubChem CID 170407918) has the molecular formula C22H24F2N2O3 and a molecular weight of 402.44 g/mol. Its IUPAC name is (2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide
PubChem CID170407918
Molecular FormulaC22H24F2N2O3
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC Name(2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide
SMILESCC(=O)c1cc(NC(=O)[C@@H]2OC(C)(C)[C@H](C)[C@H]2c2ccc(F)c(F)c2C)ccn1
InChIInChI=1S/C22H24F2N2O3/c1-11-15(6-7-16(23)19(11)24)18-12(2)22(4,5)29-20(18)21(28)26-14-8-9-25-17(10-14)13(3)27/h6-10,12,18,20H,1-5H3,(H,25,26,28)/t12-,18+,20-/m1/s1
InChIKeyUEMDIIDHKUORLE-CCMJGWDWSA-N
XLogP4.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide?
The IUPAC name of (2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide (CID 170407918) is (2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide is CC(=O)c1cc(NC(=O)[C@@H]2OC(C)(C)[C@H](C)[C@H]2c2ccc(F)c(F)c2C)ccn1.
What is the InChIKey of (2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide?
The InChIKey is UEMDIIDHKUORLE-CCMJGWDWSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c1-11-15(6-7-16(23)19(11)24)18-12(2)22(4,5)29-20(18)21(28)26-14-8-9-25-17(10-14)13(3)27/h6-10,12,18,20H,1-5H3,(H,25,26,28)/t12-,18+,20-/m1/s1.
What are the key properties of (2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide?
(2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide has a molecular weight of 402.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide is sourced from PubChem (CID 170407918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).