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

C26H25F8N3O6S — CID 139313558

IUPACN-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-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)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C26H25F8N3O6S/c1-44(40,41)14-21(38)36-13-19-18(20-8-7-17(12-35-20)43-23(27)28)11-24(26(32,33)34,37-22(19)39)15-3-5-16(6-4-15)42-10-2-9-25(29,30)31/h3-8,12,23H,2,9-11,13-14H2,1H3,(H,36,38)(H,37,39)/t24-/m0/s1
InChIKeyPXALMOAGBXFRRU-DEOSSOPVSA-N
MW659.55 g/mol
LogP4.30
Rot. Bonds12

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

N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (PubChem CID 139313558) has the molecular formula C26H25F8N3O6S and a molecular weight of 659.55 g/mol. Its IUPAC name is N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
PubChem CID139313558
Molecular FormulaC26H25F8N3O6S
Molecular Weight659.55 g/mol
Exact Mass659.13
IUPAC NameN-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-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)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C26H25F8N3O6S/c1-44(40,41)14-21(38)36-13-19-18(20-8-7-17(12-35-20)43-23(27)28)11-24(26(32,33)34,37-22(19)39)15-3-5-16(6-4-15)42-10-2-9-25(29,30)31/h3-8,12,23H,2,9-11,13-14H2,1H3,(H,36,38)(H,37,39)/t24-/m0/s1
InChIKeyPXALMOAGBXFRRU-DEOSSOPVSA-N
XLogP4.30
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.55
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (CID 139313558) is N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-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)cc2)(C(F)(F)F)NC1=O.
What is the InChIKey of N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The InChIKey is PXALMOAGBXFRRU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25F8N3O6S/c1-44(40,41)14-21(38)36-13-19-18(20-8-7-17(12-35-20)43-23(27)28)11-24(26(32,33)34,37-22(19)39)15-3-5-16(6-4-15)42-10-2-9-25(29,30)31/h3-8,12,23H,2,9-11,13-14H2,1H3,(H,36,38)(H,37,39)/t24-/m0/s1.
What are the key properties of N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide has a molecular weight of 659.55 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 139313558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).