2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide

C21H23F3N2O5 — CID 135014507

IUPAC2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide
SMILESCOc1ccnc(C[C@@]2(O)CC[C@@H](COCc3ccccc3)O2)c1NC(=O)C(F)(F)F
InChIInChI=1S/C21H23F3N2O5/c1-29-17-8-10-25-16(18(17)26-19(27)21(22,23)24)11-20(28)9-7-15(31-20)13-30-12-14-5-3-2-4-6-14/h2-6,8,10,15,28H,7,9,11-13H2,1H3,(H,26,27)/t15-,20+/m0/s1
InChIKeyFQSRIHNLINBLIK-MGPUTAFESA-N
MW440.42 g/mol
LogP3.22
Rot. Bonds8

About 2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide

2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide (PubChem CID 135014507) has the molecular formula C21H23F3N2O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide
PubChem CID135014507
Molecular FormulaC21H23F3N2O5
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Name2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide
SMILESCOc1ccnc(C[C@@]2(O)CC[C@@H](COCc3ccccc3)O2)c1NC(=O)C(F)(F)F
InChIInChI=1S/C21H23F3N2O5/c1-29-17-8-10-25-16(18(17)26-19(27)21(22,23)24)11-20(28)9-7-15(31-20)13-30-12-14-5-3-2-4-6-14/h2-6,8,10,15,28H,7,9,11-13H2,1H3,(H,26,27)/t15-,20+/m0/s1
InChIKeyFQSRIHNLINBLIK-MGPUTAFESA-N
XLogP3.22
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide (CID 135014507) is 2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide is COc1ccnc(C[C@@]2(O)CC[C@@H](COCc3ccccc3)O2)c1NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide?
The InChIKey is FQSRIHNLINBLIK-MGPUTAFESA-N. The full InChI is InChI=1S/C21H23F3N2O5/c1-29-17-8-10-25-16(18(17)26-19(27)21(22,23)24)11-20(28)9-7-15(31-20)13-30-12-14-5-3-2-4-6-14/h2-6,8,10,15,28H,7,9,11-13H2,1H3,(H,26,27)/t15-,20+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide?
2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide has a molecular weight of 440.42 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[[(2R,5S)-2-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-4-methoxy-3-pyridinyl]acetamide is sourced from PubChem (CID 135014507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).