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

C26H24F6N4O4 — CID 139313432

IUPAC2-cyano-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
SMILESCOc1ccc(C2=C(CNC(=O)CC#N)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C26H24F6N4O4/c1-39-18-7-8-21(34-14-18)19-13-24(26(30,31)32,36-23(38)20(19)15-35-22(37)9-11-33)16-3-5-17(6-4-16)40-12-2-10-25(27,28)29/h3-8,14H,2,9-10,12-13,15H2,1H3,(H,35,37)(H,36,38)/t24-/m0/s1
InChIKeyMRWMFWBDPWETSL-DEOSSOPVSA-N
MW570.49 g/mol
LogP4.57
Rot. Bonds10

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

2-cyano-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide (PubChem CID 139313432) has the molecular formula C26H24F6N4O4 and a molecular weight of 570.49 g/mol. Its IUPAC name is 2-cyano-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
PubChem CID139313432
Molecular FormulaC26H24F6N4O4
Molecular Weight570.49 g/mol
Exact Mass570.17
IUPAC Name2-cyano-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
SMILESCOc1ccc(C2=C(CNC(=O)CC#N)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C26H24F6N4O4/c1-39-18-7-8-21(34-14-18)19-13-24(26(30,31)32,36-23(38)20(19)15-35-22(37)9-11-33)16-3-5-17(6-4-16)40-12-2-10-25(27,28)29/h3-8,14H,2,9-10,12-13,15H2,1H3,(H,35,37)(H,36,38)/t24-/m0/s1
InChIKeyMRWMFWBDPWETSL-DEOSSOPVSA-N
XLogP4.57
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
The IUPAC name of 2-cyano-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide (CID 139313432) is 2-cyano-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide.
What is the SMILES notation for 2-cyano-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
The canonical SMILES for 2-cyano-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide is COc1ccc(C2=C(CNC(=O)CC#N)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1.
What is the InChIKey of 2-cyano-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
The InChIKey is MRWMFWBDPWETSL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24F6N4O4/c1-39-18-7-8-21(34-14-18)19-13-24(26(30,31)32,36-23(38)20(19)15-35-22(37)9-11-33)16-3-5-17(6-4-16)40-12-2-10-25(27,28)29/h3-8,14H,2,9-10,12-13,15H2,1H3,(H,35,37)(H,36,38)/t24-/m0/s1.
What are the key properties of 2-cyano-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
2-cyano-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide has a molecular weight of 570.49 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide is sourced from PubChem (CID 139313432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).