N-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide

C25H24F8N4O6S — CID 139313443

IUPACN-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)NCC1=C(c2ccc(OC(F)F)cn2)C[C@@](c2ccc(OCCCC(F)(F)F)nc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C25H24F8N4O6S/c1-44(40,41)13-19(38)35-12-17-16(18-5-4-15(11-34-18)43-22(26)27)9-23(25(31,32)33,37-21(17)39)14-3-6-20(36-10-14)42-8-2-7-24(28,29)30/h3-6,10-11,22H,2,7-9,12-13H2,1H3,(H,35,38)(H,37,39)/t23-/m1/s1
InChIKeyKQBSFAWGQGHXRM-HSZRJFAPSA-N
MW660.54 g/mol
LogP3.69
Rot. Bonds12

About N-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide

N-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (PubChem CID 139313443) has the molecular formula C25H24F8N4O6S and a molecular weight of 660.54 g/mol. Its IUPAC name is N-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
PubChem CID139313443
Molecular FormulaC25H24F8N4O6S
Molecular Weight660.54 g/mol
Exact Mass660.13
IUPAC NameN-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)NCC1=C(c2ccc(OC(F)F)cn2)C[C@@](c2ccc(OCCCC(F)(F)F)nc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C25H24F8N4O6S/c1-44(40,41)13-19(38)35-12-17-16(18-5-4-15(11-34-18)43-22(26)27)9-23(25(31,32)33,37-21(17)39)14-3-6-20(36-10-14)42-8-2-7-24(28,29)30/h3-6,10-11,22H,2,7-9,12-13H2,1H3,(H,35,38)(H,37,39)/t23-/m1/s1
InChIKeyKQBSFAWGQGHXRM-HSZRJFAPSA-N
XLogP3.69
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (CID 139313443) is N-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)NCC1=C(c2ccc(OC(F)F)cn2)C[C@@](c2ccc(OCCCC(F)(F)F)nc2)(C(F)(F)F)NC1=O.
What is the InChIKey of N-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The InChIKey is KQBSFAWGQGHXRM-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24F8N4O6S/c1-44(40,41)13-19(38)35-12-17-16(18-5-4-15(11-34-18)43-22(26)27)9-23(25(31,32)33,37-21(17)39)14-3-6-20(36-10-14)42-8-2-7-24(28,29)30/h3-6,10-11,22H,2,7-9,12-13H2,1H3,(H,35,38)(H,37,39)/t23-/m1/s1.
What are the key properties of N-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
N-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide has a molecular weight of 660.54 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 139313443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).