2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide

C29H26F4N4O2S — CID 10231625

IUPAC2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide
SMILESCCc1cn(CC(=O)N(C)Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C29H26F4N4O2S/c1-3-21-16-37(28(35-27(21)39)40-18-19-4-11-24(30)12-5-19)17-26(38)36(2)15-20-6-13-25(34-14-20)22-7-9-23(10-8-22)29(31,32)33/h4-14,16H,3,15,17-18H2,1-2H3
InChIKeyRYCVINNLIPWVAY-UHFFFAOYSA-N
MW570.61 g/mol
LogP5.98
Rot. Bonds9

About 2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide

2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide (PubChem CID 10231625) has the molecular formula C29H26F4N4O2S and a molecular weight of 570.61 g/mol. Its IUPAC name is 2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide
PubChem CID10231625
Molecular FormulaC29H26F4N4O2S
Molecular Weight570.61 g/mol
Exact Mass570.17
IUPAC Name2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide
SMILESCCc1cn(CC(=O)N(C)Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C29H26F4N4O2S/c1-3-21-16-37(28(35-27(21)39)40-18-19-4-11-24(30)12-5-19)17-26(38)36(2)15-20-6-13-25(34-14-20)22-7-9-23(10-8-22)29(31,32)33/h4-14,16H,3,15,17-18H2,1-2H3
InChIKeyRYCVINNLIPWVAY-UHFFFAOYSA-N
XLogP5.98
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide?
The IUPAC name of 2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide (CID 10231625) is 2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide is CCc1cn(CC(=O)N(C)Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(SCc2ccc(F)cc2)nc1=O.
What is the InChIKey of 2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide?
The InChIKey is RYCVINNLIPWVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O2S/c1-3-21-16-37(28(35-27(21)39)40-18-19-4-11-24(30)12-5-19)17-26(38)36(2)15-20-6-13-25(34-14-20)22-7-9-23(10-8-22)29(31,32)33/h4-14,16H,3,15,17-18H2,1-2H3.
What are the key properties of 2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide?
2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide has a molecular weight of 570.61 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 10231625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).