(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide

C21H21F5N2O5 — CID 166158979

IUPAC(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2C[C@@](C)(C(F)(F)F)O[C@@H]2C(=O)Nc2ccc([C@H](O)CO)nc2)ccc(F)c1F
InChIInChI=1S/C21H21F5N2O5/c1-20(21(24,25)26)7-12(11-4-5-13(22)16(23)17(11)32-2)18(33-20)19(31)28-10-3-6-14(27-8-10)15(30)9-29/h3-6,8,12,15,18,29-30H,7,9H2,1-2H3,(H,28,31)/t12-,15-,18+,20+/m1/s1
InChIKeyXBNNBHKCSFTZRO-OKAUFMRTSA-N
MW476.40 g/mol
LogP3.23
Rot. Bonds6

About (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166158979) has the molecular formula C21H21F5N2O5 and a molecular weight of 476.40 g/mol. Its IUPAC name is (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166158979
Molecular FormulaC21H21F5N2O5
Molecular Weight476.40 g/mol
Exact Mass476.14
IUPAC Name(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2C[C@@](C)(C(F)(F)F)O[C@@H]2C(=O)Nc2ccc([C@H](O)CO)nc2)ccc(F)c1F
InChIInChI=1S/C21H21F5N2O5/c1-20(21(24,25)26)7-12(11-4-5-13(22)16(23)17(11)32-2)18(33-20)19(31)28-10-3-6-14(27-8-10)15(30)9-29/h3-6,8,12,15,18,29-30H,7,9H2,1-2H3,(H,28,31)/t12-,15-,18+,20+/m1/s1
InChIKeyXBNNBHKCSFTZRO-OKAUFMRTSA-N
XLogP3.23
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166158979) is (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2C[C@@](C)(C(F)(F)F)O[C@@H]2C(=O)Nc2ccc([C@H](O)CO)nc2)ccc(F)c1F.
What is the InChIKey of (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is XBNNBHKCSFTZRO-OKAUFMRTSA-N. The full InChI is InChI=1S/C21H21F5N2O5/c1-20(21(24,25)26)7-12(11-4-5-13(22)16(23)17(11)32-2)18(33-20)19(31)28-10-3-6-14(27-8-10)15(30)9-29/h3-6,8,12,15,18,29-30H,7,9H2,1-2H3,(H,28,31)/t12-,15-,18+,20+/m1/s1.
What are the key properties of (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 476.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166158979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).