2,2,2-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]ethanesulfonamide

C25H24F9N3O5S — CID 139313416

IUPAC2,2,2-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]ethanesulfonamide
SMILESCOc1ccc(C2=C(CNS(=O)(=O)CC(F)(F)F)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C25H24F9N3O5S/c1-41-17-7-8-20(35-12-17)18-11-22(25(32,33)34,15-3-5-16(6-4-15)42-10-2-9-23(26,27)28)37-21(38)19(18)13-36-43(39,40)14-24(29,30)31/h3-8,12,36H,2,9-11,13-14H2,1H3,(H,37,38)/t22-/m0/s1
InChIKeyIXDLDCHAHIGVMM-QFIPXVFZSA-N
MW649.53 g/mol
LogP5.02
Rot. Bonds11

About 2,2,2-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]ethanesulfonamide

2,2,2-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]ethanesulfonamide (PubChem CID 139313416) has the molecular formula C25H24F9N3O5S and a molecular weight of 649.53 g/mol. Its IUPAC name is 2,2,2-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]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-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]ethanesulfonamide
PubChem CID139313416
Molecular FormulaC25H24F9N3O5S
Molecular Weight649.53 g/mol
Exact Mass649.13
IUPAC Name2,2,2-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]ethanesulfonamide
SMILESCOc1ccc(C2=C(CNS(=O)(=O)CC(F)(F)F)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C25H24F9N3O5S/c1-41-17-7-8-20(35-12-17)18-11-22(25(32,33)34,15-3-5-16(6-4-15)42-10-2-9-23(26,27)28)37-21(38)19(18)13-36-43(39,40)14-24(29,30)31/h3-8,12,36H,2,9-11,13-14H2,1H3,(H,37,38)/t22-/m0/s1
InChIKeyIXDLDCHAHIGVMM-QFIPXVFZSA-N
XLogP5.02
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2,2-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]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-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]ethanesulfonamide?
The IUPAC name of 2,2,2-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]ethanesulfonamide (CID 139313416) is 2,2,2-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]ethanesulfonamide.
What is the SMILES notation for 2,2,2-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]ethanesulfonamide?
The canonical SMILES for 2,2,2-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]ethanesulfonamide is COc1ccc(C2=C(CNS(=O)(=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 2,2,2-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]ethanesulfonamide?
The InChIKey is IXDLDCHAHIGVMM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24F9N3O5S/c1-41-17-7-8-20(35-12-17)18-11-22(25(32,33)34,15-3-5-16(6-4-15)42-10-2-9-23(26,27)28)37-21(38)19(18)13-36-43(39,40)14-24(29,30)31/h3-8,12,36H,2,9-11,13-14H2,1H3,(H,37,38)/t22-/m0/s1.
What are the key properties of 2,2,2-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]ethanesulfonamide?
2,2,2-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]ethanesulfonamide has a molecular weight of 649.53 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-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]ethanesulfonamide is sourced from PubChem (CID 139313416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).