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

C28H29F6N3O5S — CID 139313748

IUPAC2-methylsulfonyl-N-[[(2S)-6-oxo-4-(5-prop-1-en-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
SMILESC=C(C)c1ccc(C2=C(CNC(=O)CS(C)(=O)=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C28H29F6N3O5S/c1-17(2)18-5-10-23(35-14-18)21-13-26(28(32,33)34,37-25(39)22(21)15-36-24(38)16-43(3,40)41)19-6-8-20(9-7-19)42-12-4-11-27(29,30)31/h5-10,14H,1,4,11-13,15-16H2,2-3H3,(H,36,38)(H,37,39)/t26-/m0/s1
InChIKeyZWXHAVWWLPVRTA-SANMLTNESA-N
MW633.61 g/mol
LogP4.73
Rot. Bonds11

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

2-methylsulfonyl-N-[[(2S)-6-oxo-4-(5-prop-1-en-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide (PubChem CID 139313748) has the molecular formula C28H29F6N3O5S and a molecular weight of 633.61 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[[(2S)-6-oxo-4-(5-prop-1-en-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-[[(2S)-6-oxo-4-(5-prop-1-en-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
PubChem CID139313748
Molecular FormulaC28H29F6N3O5S
Molecular Weight633.61 g/mol
Exact Mass633.17
IUPAC Name2-methylsulfonyl-N-[[(2S)-6-oxo-4-(5-prop-1-en-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
SMILESC=C(C)c1ccc(C2=C(CNC(=O)CS(C)(=O)=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C28H29F6N3O5S/c1-17(2)18-5-10-23(35-14-18)21-13-26(28(32,33)34,37-25(39)22(21)15-36-24(38)16-43(3,40)41)19-6-8-20(9-7-19)42-12-4-11-27(29,30)31/h5-10,14H,1,4,11-13,15-16H2,2-3H3,(H,36,38)(H,37,39)/t26-/m0/s1
InChIKeyZWXHAVWWLPVRTA-SANMLTNESA-N
XLogP4.73
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.61
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methylsulfonyl-N-[[(2S)-6-oxo-4-(5-prop-1-en-2-yl-2-pyridinyl)-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-methylsulfonyl-N-[[(2S)-6-oxo-4-(5-prop-1-en-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
The IUPAC name of 2-methylsulfonyl-N-[[(2S)-6-oxo-4-(5-prop-1-en-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide (CID 139313748) is 2-methylsulfonyl-N-[[(2S)-6-oxo-4-(5-prop-1-en-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide.
What is the SMILES notation for 2-methylsulfonyl-N-[[(2S)-6-oxo-4-(5-prop-1-en-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
The canonical SMILES for 2-methylsulfonyl-N-[[(2S)-6-oxo-4-(5-prop-1-en-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide is C=C(C)c1ccc(C2=C(CNC(=O)CS(C)(=O)=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1.
What is the InChIKey of 2-methylsulfonyl-N-[[(2S)-6-oxo-4-(5-prop-1-en-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
The InChIKey is ZWXHAVWWLPVRTA-SANMLTNESA-N. The full InChI is InChI=1S/C28H29F6N3O5S/c1-17(2)18-5-10-23(35-14-18)21-13-26(28(32,33)34,37-25(39)22(21)15-36-24(38)16-43(3,40)41)19-6-8-20(9-7-19)42-12-4-11-27(29,30)31/h5-10,14H,1,4,11-13,15-16H2,2-3H3,(H,36,38)(H,37,39)/t26-/m0/s1.
What are the key properties of 2-methylsulfonyl-N-[[(2S)-6-oxo-4-(5-prop-1-en-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
2-methylsulfonyl-N-[[(2S)-6-oxo-4-(5-prop-1-en-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide has a molecular weight of 633.61 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[[(2S)-6-oxo-4-(5-prop-1-en-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide is sourced from PubChem (CID 139313748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).