3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide

C26H24F9N3O4 — CID 139313524

IUPAC3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide
SMILESCOc1ccc(C2=C(CNC(=O)CC(F)(F)F)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C26H24F9N3O4/c1-41-17-7-8-20(36-13-17)18-11-23(26(33,34)35,38-22(40)19(18)14-37-21(39)12-25(30,31)32)15-3-5-16(6-4-15)42-10-2-9-24(27,28)29/h3-8,13H,2,9-12,14H2,1H3,(H,37,39)(H,38,40)/t23-/m0/s1
InChIKeyXKMRZLHLQWPXKQ-QHCPKHFHSA-N
MW613.48 g/mol
LogP5.61
Rot. Bonds10

About 3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide

3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide (PubChem CID 139313524) has the molecular formula C26H24F9N3O4 and a molecular weight of 613.48 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide
PubChem CID139313524
Molecular FormulaC26H24F9N3O4
Molecular Weight613.48 g/mol
Exact Mass613.16
IUPAC Name3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide
SMILESCOc1ccc(C2=C(CNC(=O)CC(F)(F)F)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C26H24F9N3O4/c1-41-17-7-8-20(36-13-17)18-11-23(26(33,34)35,38-22(40)19(18)14-37-21(39)12-25(30,31)32)15-3-5-16(6-4-15)42-10-2-9-24(27,28)29/h3-8,13H,2,9-12,14H2,1H3,(H,37,39)(H,38,40)/t23-/m0/s1
InChIKeyXKMRZLHLQWPXKQ-QHCPKHFHSA-N
XLogP5.61
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.48
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide (CID 139313524) is 3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide is COc1ccc(C2=C(CNC(=O)CC(F)(F)F)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1.
What is the InChIKey of 3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide?
The InChIKey is XKMRZLHLQWPXKQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24F9N3O4/c1-41-17-7-8-20(36-13-17)18-11-23(26(33,34)35,38-22(40)19(18)14-37-21(39)12-25(30,31)32)15-3-5-16(6-4-15)42-10-2-9-24(27,28)29/h3-8,13H,2,9-12,14H2,1H3,(H,37,39)(H,38,40)/t23-/m0/s1.
What are the key properties of 3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide?
3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide has a molecular weight of 613.48 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide is sourced from PubChem (CID 139313524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).