(2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide

C13H17F3N2O3 — CID 100753331

IUPAC(2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide
SMILESCOCCCNC(=O)[C@H](C)n1ccc(C(F)(F)F)cc1=O
InChIInChI=1S/C13H17F3N2O3/c1-9(12(20)17-5-3-7-21-2)18-6-4-10(8-11(18)19)13(14,15)16/h4,6,8-9H,3,5,7H2,1-2H3,(H,17,20)/t9-/m0/s1
InChIKeyPBMSHEUDMGWHGA-VIFPVBQESA-N
MW306.28 g/mol
LogP1.58
Rot. Bonds6

About (2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide

(2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide (PubChem CID 100753331) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is (2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide
PubChem CID100753331
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name(2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide
SMILESCOCCCNC(=O)[C@H](C)n1ccc(C(F)(F)F)cc1=O
InChIInChI=1S/C13H17F3N2O3/c1-9(12(20)17-5-3-7-21-2)18-6-4-10(8-11(18)19)13(14,15)16/h4,6,8-9H,3,5,7H2,1-2H3,(H,17,20)/t9-/m0/s1
InChIKeyPBMSHEUDMGWHGA-VIFPVBQESA-N
XLogP1.58
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide?
The IUPAC name of (2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide (CID 100753331) is (2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide.
What is the SMILES notation for (2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide?
The canonical SMILES for (2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide is COCCCNC(=O)[C@H](C)n1ccc(C(F)(F)F)cc1=O.
What is the InChIKey of (2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide?
The InChIKey is PBMSHEUDMGWHGA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-9(12(20)17-5-3-7-21-2)18-6-4-10(8-11(18)19)13(14,15)16/h4,6,8-9H,3,5,7H2,1-2H3,(H,17,20)/t9-/m0/s1.
What are the key properties of (2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide?
(2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide has a molecular weight of 306.28 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methoxypropyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide is sourced from PubChem (CID 100753331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).