N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide

C27H25F3N4O4S — CID 23548245

IUPACN-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)CCc3ccccc3)ncnc2OCCOc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C27H25F3N4O4S/c1-19-7-9-21(10-8-19)24-25(34-39(35,36)16-13-20-5-3-2-4-6-20)32-18-33-26(24)38-15-14-37-23-12-11-22(17-31-23)27(28,29)30/h2-12,17-18H,13-16H2,1H3,(H,32,33,34)
InChIKeyIBFCPZMMSKHRAB-UHFFFAOYSA-N
MW558.58 g/mol
LogP5.31
Rot. Bonds11

About N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide

N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide (PubChem CID 23548245) has the molecular formula C27H25F3N4O4S and a molecular weight of 558.58 g/mol. Its IUPAC name is N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide
PubChem CID23548245
Molecular FormulaC27H25F3N4O4S
Molecular Weight558.58 g/mol
Exact Mass558.15
IUPAC NameN-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)CCc3ccccc3)ncnc2OCCOc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C27H25F3N4O4S/c1-19-7-9-21(10-8-19)24-25(34-39(35,36)16-13-20-5-3-2-4-6-20)32-18-33-26(24)38-15-14-37-23-12-11-22(17-31-23)27(28,29)30/h2-12,17-18H,13-16H2,1H3,(H,32,33,34)
InChIKeyIBFCPZMMSKHRAB-UHFFFAOYSA-N
XLogP5.31
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.31
H-Bond Donors ≤ 51
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-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide?
The IUPAC name of N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide (CID 23548245) is N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)CCc3ccccc3)ncnc2OCCOc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide?
The InChIKey is IBFCPZMMSKHRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4S/c1-19-7-9-21(10-8-19)24-25(34-39(35,36)16-13-20-5-3-2-4-6-20)32-18-33-26(24)38-15-14-37-23-12-11-22(17-31-23)27(28,29)30/h2-12,17-18H,13-16H2,1H3,(H,32,33,34).
What are the key properties of N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide?
N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide has a molecular weight of 558.58 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide is sourced from PubChem (CID 23548245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).