(2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide

C20H22F3N3O3 — CID 44629218

IUPAC(2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide
SMILESO=C(Nc1ccc(CO)cn1)[C@H](CC1CCCC1)n1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)15-6-8-18(28)26(11-15)16(9-13-3-1-2-4-13)19(29)25-17-7-5-14(12-27)10-24-17/h5-8,10-11,13,16,27H,1-4,9,12H2,(H,24,25,29)/t16-/m0/s1
InChIKeyQHXZTJGHSKTIPP-INIZCTEOSA-N
MW409.41 g/mol
LogP3.51
Rot. Bonds6

About (2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide

(2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide (PubChem CID 44629218) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is (2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide
PubChem CID44629218
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name(2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide
SMILESO=C(Nc1ccc(CO)cn1)[C@H](CC1CCCC1)n1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)15-6-8-18(28)26(11-15)16(9-13-3-1-2-4-13)19(29)25-17-7-5-14(12-27)10-24-17/h5-8,10-11,13,16,27H,1-4,9,12H2,(H,24,25,29)/t16-/m0/s1
InChIKeyQHXZTJGHSKTIPP-INIZCTEOSA-N
XLogP3.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide?
The IUPAC name of (2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide (CID 44629218) is (2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide.
What is the SMILES notation for (2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide?
The canonical SMILES for (2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide is O=C(Nc1ccc(CO)cn1)[C@H](CC1CCCC1)n1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of (2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide?
The InChIKey is QHXZTJGHSKTIPP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c21-20(22,23)15-6-8-18(28)26(11-15)16(9-13-3-1-2-4-13)19(29)25-17-7-5-14(12-27)10-24-17/h5-8,10-11,13,16,27H,1-4,9,12H2,(H,24,25,29)/t16-/m0/s1.
What are the key properties of (2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide?
(2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide has a molecular weight of 409.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide is sourced from PubChem (CID 44629218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).