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

C22H22F6N2O5 — CID 166160181

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cc([C@H](O)CO)ncc3F)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C22H22F6N2O5/c1-9-16(10-4-5-11(23)17(25)18(10)34-3)19(35-21(9,2)22(26,27)28)20(33)30-13-6-14(15(32)8-31)29-7-12(13)24/h4-7,9,15-16,19,31-32H,8H2,1-3H3,(H,29,30,33)/t9-,15+,16-,19+,21+/m0/s1
InChIKeyFBVPTRKBUJYQFP-QPNUWENNSA-N
MW508.42 g/mol
LogP3.61
Rot. Bonds6

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

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166160181) has the molecular formula C22H22F6N2O5 and a molecular weight of 508.42 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166160181
Molecular FormulaC22H22F6N2O5
Molecular Weight508.42 g/mol
Exact Mass508.14
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cc([C@H](O)CO)ncc3F)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C22H22F6N2O5/c1-9-16(10-4-5-11(23)17(25)18(10)34-3)19(35-21(9,2)22(26,27)28)20(33)30-13-6-14(15(32)8-31)29-7-12(13)24/h4-7,9,15-16,19,31-32H,8H2,1-3H3,(H,29,30,33)/t9-,15+,16-,19+,21+/m0/s1
InChIKeyFBVPTRKBUJYQFP-QPNUWENNSA-N
XLogP3.61
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-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)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166160181) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3cc([C@H](O)CO)ncc3F)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is FBVPTRKBUJYQFP-QPNUWENNSA-N. The full InChI is InChI=1S/C22H22F6N2O5/c1-9-16(10-4-5-11(23)17(25)18(10)34-3)19(35-21(9,2)22(26,27)28)20(33)30-13-6-14(15(32)8-31)29-7-12(13)24/h4-7,9,15-16,19,31-32H,8H2,1-3H3,(H,29,30,33)/t9-,15+,16-,19+,21+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 508.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166160181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).