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

C21H22F5N3O3 — CID 167212379

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCNc1ccc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)cn1
InChIInChI=1S/C21H22F5N3O3/c1-10-15(12-6-7-13(22)16(23)17(12)31-4)18(32-20(10,2)21(24,25)26)19(30)29-11-5-8-14(27-3)28-9-11/h5-10,15,18H,1-4H3,(H,27,28)(H,29,30)/t10-,15-,18+,20+/m0/s1
InChIKeyAUJFIBOPSUXMIH-WJVRSIEWSA-N
MW459.42 g/mol
LogP4.49
Rot. Bonds5

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

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167212379) has the molecular formula C21H22F5N3O3 and a molecular weight of 459.42 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID167212379
Molecular FormulaC21H22F5N3O3
Molecular Weight459.42 g/mol
Exact Mass459.16
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCNc1ccc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)cn1
InChIInChI=1S/C21H22F5N3O3/c1-10-15(12-6-7-13(22)16(23)17(12)31-4)18(32-20(10,2)21(24,25)26)19(30)29-11-5-8-14(27-3)28-9-11/h5-10,15,18H,1-4H3,(H,27,28)(H,29,30)/t10-,15-,18+,20+/m0/s1
InChIKeyAUJFIBOPSUXMIH-WJVRSIEWSA-N
XLogP4.49
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-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)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (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) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is CNc1ccc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)cn1.
What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is AUJFIBOPSUXMIH-WJVRSIEWSA-N. The full InChI is InChI=1S/C21H22F5N3O3/c1-10-15(12-6-7-13(22)16(23)17(12)31-4)18(32-20(10,2)21(24,25)26)19(30)29-11-5-8-14(27-3)28-9-11/h5-10,15,18H,1-4H3,(H,27,28)(H,29,30)/t10-,15-,18+,20+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 459.42 g/mol, XLogP of 4.49, 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)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167212379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).