N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide

C21H17F4N3OS — CID 993299

IUPACN-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H17F4N3OS/c1-28(12-14-5-3-2-4-6-14)19(29)13-30-20-26-17(11-18(27-20)21(23,24)25)15-7-9-16(22)10-8-15/h2-11H,12-13H2,1H3
InChIKeyYQRCJTJMKCONSN-UHFFFAOYSA-N
MW435.45 g/mol
LogP5.05
Rot. Bonds6

About N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide

N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide (PubChem CID 993299) has the molecular formula C21H17F4N3OS and a molecular weight of 435.45 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide
PubChem CID993299
Molecular FormulaC21H17F4N3OS
Molecular Weight435.45 g/mol
Exact Mass435.10
IUPAC NameN-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H17F4N3OS/c1-28(12-14-5-3-2-4-6-14)19(29)13-30-20-26-17(11-18(27-20)21(23,24)25)15-7-9-16(22)10-8-15/h2-11H,12-13H2,1H3
InChIKeyYQRCJTJMKCONSN-UHFFFAOYSA-N
XLogP5.05
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide (CID 993299) is N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide is CN(Cc1ccccc1)C(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is YQRCJTJMKCONSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3OS/c1-28(12-14-5-3-2-4-6-14)19(29)13-30-20-26-17(11-18(27-20)21(23,24)25)15-7-9-16(22)10-8-15/h2-11H,12-13H2,1H3.
What are the key properties of N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide?
N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 435.45 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 993299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).