(2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C29H32F6N2O5S — CID 163476474

IUPAC(2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)C1=C(c2ccc(C)cc2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C29H32F6N2O5S/c1-3-4-5-17-43(40,41)37-26(39)24-23(20-9-7-19(2)8-10-20)18-27(29(33,34)35,36-25(24)38)21-11-13-22(14-12-21)42-16-6-15-28(30,31)32/h7-14H,3-6,15-18H2,1-2H3,(H,36,38)(H,37,39)/t27-/m0/s1
InChIKeyCAVZTUZARFNYIM-MHZLTWQESA-N
MW634.64 g/mol
LogP6.08
Rot. Bonds12

About (2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

(2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 163476474) has the molecular formula C29H32F6N2O5S and a molecular weight of 634.64 g/mol. Its IUPAC name is (2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name(2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID163476474
Molecular FormulaC29H32F6N2O5S
Molecular Weight634.64 g/mol
Exact Mass634.19
IUPAC Name(2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)C1=C(c2ccc(C)cc2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C29H32F6N2O5S/c1-3-4-5-17-43(40,41)37-26(39)24-23(20-9-7-19(2)8-10-20)18-27(29(33,34)35,36-25(24)38)21-11-13-22(14-12-21)42-16-6-15-28(30,31)32/h7-14H,3-6,15-18H2,1-2H3,(H,36,38)(H,37,39)/t27-/m0/s1
InChIKeyCAVZTUZARFNYIM-MHZLTWQESA-N
XLogP6.08
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of (2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 163476474) is (2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for (2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for (2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is CCCCCS(=O)(=O)NC(=O)C1=C(c2ccc(C)cc2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O.
What is the InChIKey of (2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is CAVZTUZARFNYIM-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32F6N2O5S/c1-3-4-5-17-43(40,41)37-26(39)24-23(20-9-7-19(2)8-10-20)18-27(29(33,34)35,36-25(24)38)21-11-13-22(14-12-21)42-16-6-15-28(30,31)32/h7-14H,3-6,15-18H2,1-2H3,(H,36,38)(H,37,39)/t27-/m0/s1.
What are the key properties of (2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
(2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 634.64 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 163476474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).