2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C34H31F4N5O3S — CID 23395729

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCn1cc(Cc2cn(CC(=O)N(CCO)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C34H31F4N5O3S/c1-41-18-25(17-39-41)16-28-20-43(33(40-32(28)46)47-22-24-4-12-30(35)13-5-24)21-31(45)42(14-15-44)19-23-2-6-26(7-3-23)27-8-10-29(11-9-27)34(36,37)38/h2-13,17-18,20,44H,14-16,19,21-22H2,1H3
InChIKeyKILUTJZGJNLFKB-UHFFFAOYSA-N
MW665.71 g/mol
LogP5.71
Rot. Bonds12

About 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 23395729) has the molecular formula C34H31F4N5O3S and a molecular weight of 665.71 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID23395729
Molecular FormulaC34H31F4N5O3S
Molecular Weight665.71 g/mol
Exact Mass665.21
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCn1cc(Cc2cn(CC(=O)N(CCO)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C34H31F4N5O3S/c1-41-18-25(17-39-41)16-28-20-43(33(40-32(28)46)47-22-24-4-12-30(35)13-5-24)21-31(45)42(14-15-44)19-23-2-6-26(7-3-23)27-8-10-29(11-9-27)34(36,37)38/h2-13,17-18,20,44H,14-16,19,21-22H2,1H3
InChIKeyKILUTJZGJNLFKB-UHFFFAOYSA-N
XLogP5.71
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.71
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 23395729) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is Cn1cc(Cc2cn(CC(=O)N(CCO)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is KILUTJZGJNLFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F4N5O3S/c1-41-18-25(17-39-41)16-28-20-43(33(40-32(28)46)47-22-24-4-12-30(35)13-5-24)21-31(45)42(14-15-44)19-23-2-6-26(7-3-23)27-8-10-29(11-9-27)34(36,37)38/h2-13,17-18,20,44H,14-16,19,21-22H2,1H3.
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 665.71 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 23395729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).