3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide

C21H24F3N3O3 — CID 91668773

IUPAC3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
SMILESC[C@H](NC(=O)CCO)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C21H24F3N3O3/c1-14(25-20(29)10-12-28)15-5-7-16(8-6-15)30-17-9-11-27(13-17)19-4-2-3-18(26-19)21(22,23)24/h2-8,14,17,28H,9-13H2,1H3,(H,25,29)/t14-,17?/m0/s1
InChIKeyXMJWCXWUDKUVPF-MBIQTGHCSA-N
MW423.44 g/mol
LogP3.32
Rot. Bonds7

About 3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide

3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide (PubChem CID 91668773) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
PubChem CID91668773
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
SMILESC[C@H](NC(=O)CCO)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C21H24F3N3O3/c1-14(25-20(29)10-12-28)15-5-7-16(8-6-15)30-17-9-11-27(13-17)19-4-2-3-18(26-19)21(22,23)24/h2-8,14,17,28H,9-13H2,1H3,(H,25,29)/t14-,17?/m0/s1
InChIKeyXMJWCXWUDKUVPF-MBIQTGHCSA-N
XLogP3.32
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
The IUPAC name of 3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide (CID 91668773) is 3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide.
What is the SMILES notation for 3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
The canonical SMILES for 3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide is C[C@H](NC(=O)CCO)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of 3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
The InChIKey is XMJWCXWUDKUVPF-MBIQTGHCSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-14(25-20(29)10-12-28)15-5-7-16(8-6-15)30-17-9-11-27(13-17)19-4-2-3-18(26-19)21(22,23)24/h2-8,14,17,28H,9-13H2,1H3,(H,25,29)/t14-,17?/m0/s1.
What are the key properties of 3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide has a molecular weight of 423.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide is sourced from PubChem (CID 91668773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).