(2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide

C22H22F6N2O4 — CID 166158913

IUPAC(2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c(C2C(C)C(C(F)(F)F)O[C@@H]2C(=O)Nc2ccc(CCO)nc2)ccc(F)c1C(F)F
InChIInChI=1S/C22H22F6N2O4/c1-10-15(13-5-6-14(23)16(20(24)25)17(13)33-2)18(34-19(10)22(26,27)28)21(32)30-12-4-3-11(7-8-31)29-9-12/h3-6,9-10,15,18-20,31H,7-8H2,1-2H3,(H,30,32)/t10?,15?,18-,19?/m0/s1
InChIKeyMASRJBBIWKKZPW-HFXHGOLRSA-N
MW492.42 g/mol
LogP4.39
Rot. Bonds7

About (2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166158913) has the molecular formula C22H22F6N2O4 and a molecular weight of 492.42 g/mol. Its IUPAC name is (2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166158913
Molecular FormulaC22H22F6N2O4
Molecular Weight492.42 g/mol
Exact Mass492.15
IUPAC Name(2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c(C2C(C)C(C(F)(F)F)O[C@@H]2C(=O)Nc2ccc(CCO)nc2)ccc(F)c1C(F)F
InChIInChI=1S/C22H22F6N2O4/c1-10-15(13-5-6-14(23)16(20(24)25)17(13)33-2)18(34-19(10)22(26,27)28)21(32)30-12-4-3-11(7-8-31)29-9-12/h3-6,9-10,15,18-20,31H,7-8H2,1-2H3,(H,30,32)/t10?,15?,18-,19?/m0/s1
InChIKeyMASRJBBIWKKZPW-HFXHGOLRSA-N
XLogP4.39
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166158913) is (2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c(C2C(C)C(C(F)(F)F)O[C@@H]2C(=O)Nc2ccc(CCO)nc2)ccc(F)c1C(F)F.
What is the InChIKey of (2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is MASRJBBIWKKZPW-HFXHGOLRSA-N. The full InChI is InChI=1S/C22H22F6N2O4/c1-10-15(13-5-6-14(23)16(20(24)25)17(13)33-2)18(34-19(10)22(26,27)28)21(32)30-12-4-3-11(7-8-31)29-9-12/h3-6,9-10,15,18-20,31H,7-8H2,1-2H3,(H,30,32)/t10?,15?,18-,19?/m0/s1.
What are the key properties of (2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 492.42 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(2-hydroxyethyl)-3-pyridinyl]-4-methyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166158913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).