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

C24H21F8N3O6S — CID 139313765

IUPACN-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C24H21F8N3O6S/c1-42(38,39)11-19(36)34-10-17-16(18-7-6-15(9-33-18)41-21(25)26)8-22(24(30,31)32,35-20(17)37)13-2-4-14(5-3-13)40-12-23(27,28)29/h2-7,9,21H,8,10-12H2,1H3,(H,34,36)(H,35,37)/t22-/m0/s1
InChIKeyITQYJHWDLZVYNH-QFIPXVFZSA-N
MW631.50 g/mol
LogP3.52
Rot. Bonds10

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

N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (PubChem CID 139313765) has the molecular formula C24H21F8N3O6S and a molecular weight of 631.50 g/mol. Its IUPAC name is N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
PubChem CID139313765
Molecular FormulaC24H21F8N3O6S
Molecular Weight631.50 g/mol
Exact Mass631.10
IUPAC NameN-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C24H21F8N3O6S/c1-42(38,39)11-19(36)34-10-17-16(18-7-6-15(9-33-18)41-21(25)26)8-22(24(30,31)32,35-20(17)37)13-2-4-14(5-3-13)40-12-23(27,28)29/h2-7,9,21H,8,10-12H2,1H3,(H,34,36)(H,35,37)/t22-/m0/s1
InChIKeyITQYJHWDLZVYNH-QFIPXVFZSA-N
XLogP3.52
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (CID 139313765) is N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)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(OCC(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-(2,2,2-trifluoroethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The InChIKey is ITQYJHWDLZVYNH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21F8N3O6S/c1-42(38,39)11-19(36)34-10-17-16(18-7-6-15(9-33-18)41-21(25)26)8-22(24(30,31)32,35-20(17)37)13-2-4-14(5-3-13)40-12-23(27,28)29/h2-7,9,21H,8,10-12H2,1H3,(H,34,36)(H,35,37)/t22-/m0/s1.
What are the key properties of N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide has a molecular weight of 631.50 g/mol, XLogP of 3.52, 10 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-(2,2,2-trifluoroethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 139313765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).