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

C35H36F4N4O2S — CID 18768386

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCc1cn(CC(=O)N(CCN2CCCCC2)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C35H36F4N4O2S/c1-25-21-43(34(40-33(25)45)46-24-27-7-15-31(36)16-8-27)23-32(44)42(20-19-41-17-3-2-4-18-41)22-26-5-9-28(10-6-26)29-11-13-30(14-12-29)35(37,38)39/h5-16,21H,2-4,17-20,22-24H2,1H3
InChIKeySKKIAWJDDICLQO-UHFFFAOYSA-N
MW652.76 g/mol
LogP7.18
Rot. Bonds11

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

2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 18768386) has the molecular formula C35H36F4N4O2S and a molecular weight of 652.76 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID18768386
Molecular FormulaC35H36F4N4O2S
Molecular Weight652.76 g/mol
Exact Mass652.25
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCc1cn(CC(=O)N(CCN2CCCCC2)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C35H36F4N4O2S/c1-25-21-43(34(40-33(25)45)46-24-27-7-15-31(36)16-8-27)23-32(44)42(20-19-41-17-3-2-4-18-41)22-26-5-9-28(10-6-26)29-11-13-30(14-12-29)35(37,38)39/h5-16,21H,2-4,17-20,22-24H2,1H3
InChIKeySKKIAWJDDICLQO-UHFFFAOYSA-N
XLogP7.18
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-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-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 18768386) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is Cc1cn(CC(=O)N(CCN2CCCCC2)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is SKKIAWJDDICLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F4N4O2S/c1-25-21-43(34(40-33(25)45)46-24-27-7-15-31(36)16-8-27)23-32(44)42(20-19-41-17-3-2-4-18-41)22-26-5-9-28(10-6-26)29-11-13-30(14-12-29)35(37,38)39/h5-16,21H,2-4,17-20,22-24H2,1H3.
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 652.76 g/mol, XLogP of 7.18, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 18768386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).