N-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide

C29H27F3N2O5S — CID 122362882

IUPACN-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide
SMILESCc1ccc(C2=C(NC(=O)CS(C)(=O)=O)C(=O)NC(c3ccc(OCc4ccccc4)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C29H27F3N2O5S/c1-19-8-10-21(11-9-19)24-16-28(29(30,31)32,34-27(36)26(24)33-25(35)18-40(2,37)38)22-12-14-23(15-13-22)39-17-20-6-4-3-5-7-20/h3-15H,16-18H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyIFBBZMKYHVFEBJ-UHFFFAOYSA-N
MW572.61 g/mol
LogP4.42
Rot. Bonds8

About N-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide

N-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide (PubChem CID 122362882) has the molecular formula C29H27F3N2O5S and a molecular weight of 572.61 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide
PubChem CID122362882
Molecular FormulaC29H27F3N2O5S
Molecular Weight572.61 g/mol
Exact Mass572.16
IUPAC NameN-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide
SMILESCc1ccc(C2=C(NC(=O)CS(C)(=O)=O)C(=O)NC(c3ccc(OCc4ccccc4)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C29H27F3N2O5S/c1-19-8-10-21(11-9-19)24-16-28(29(30,31)32,34-27(36)26(24)33-25(35)18-40(2,37)38)22-12-14-23(15-13-22)39-17-20-6-4-3-5-7-20/h3-15H,16-18H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyIFBBZMKYHVFEBJ-UHFFFAOYSA-N
XLogP4.42
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122511048
N-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122362710
N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122362733
(2S)-N-ethylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 86344002
N-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide
CID 122362915
1-[1-(4-methylphenyl)cyclopropyl]-3-(4-phenylmethoxyphenyl)urea
CID 113215329
N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
CID 139313440
(4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid
CID 174743808
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
4-(4-methylphenyl)-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide
CID 100681565
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
3-(4-methylphenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 7963977

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide (CID 122362882) is N-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide is Cc1ccc(C2=C(NC(=O)CS(C)(=O)=O)C(=O)NC(c3ccc(OCc4ccccc4)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide?
The InChIKey is IFBBZMKYHVFEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O5S/c1-19-8-10-21(11-9-19)24-16-28(29(30,31)32,34-27(36)26(24)33-25(35)18-40(2,37)38)22-12-14-23(15-13-22)39-17-20-6-4-3-5-7-20/h3-15H,16-18H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of N-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide?
N-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide has a molecular weight of 572.61 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 122362882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).