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

C21H21F5N2O5S — CID 166160828

IUPAC(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(S(C)(=O)=O)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1F
InChIInChI=1S/C21H21F5N2O5S/c1-10-15(12-5-6-13(22)16(23)17(12)32-3)18(33-20(10,2)21(24,25)26)19(29)28-11-7-8-27-14(9-11)34(4,30)31/h5-10,15,18H,1-4H3,(H,27,28,29)/t10-,15-,18+,20+/m1/s1
InChIKeyBBCXDIWNUGFACI-XUBQHOJVSA-N
MW508.47 g/mol
LogP3.85
Rot. Bonds5

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

(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166160828) has the molecular formula C21H21F5N2O5S and a molecular weight of 508.47 g/mol. Its IUPAC name is (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166160828
Molecular FormulaC21H21F5N2O5S
Molecular Weight508.47 g/mol
Exact Mass508.11
IUPAC Name(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(S(C)(=O)=O)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1F
InChIInChI=1S/C21H21F5N2O5S/c1-10-15(12-5-6-13(22)16(23)17(12)32-3)18(33-20(10,2)21(24,25)26)19(29)28-11-7-8-27-14(9-11)34(4,30)31/h5-10,15,18H,1-4H3,(H,27,28,29)/t10-,15-,18+,20+/m1/s1
InChIKeyBBCXDIWNUGFACI-XUBQHOJVSA-N
XLogP3.85
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (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) is (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(S(C)(=O)=O)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1F.
What is the InChIKey of (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is BBCXDIWNUGFACI-XUBQHOJVSA-N. The full InChI is InChI=1S/C21H21F5N2O5S/c1-10-15(12-5-6-13(22)16(23)17(12)32-3)18(33-20(10,2)21(24,25)26)19(29)28-11-7-8-27-14(9-11)34(4,30)31/h5-10,15,18H,1-4H3,(H,27,28,29)/t10-,15-,18+,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide?
(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 508.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166160828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).