N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C22H20F3N3O2S — CID 1166561

IUPACN-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C22H20F3N3O2S/c1-30-17-9-7-16(8-10-17)18-13-19(22(23,24)25)28-21(27-18)31-12-11-20(29)26-14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3,(H,26,29)
InChIKeyOXULUCWOIDAUII-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.97
Rot. Bonds8

About N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1166561) has the molecular formula C22H20F3N3O2S and a molecular weight of 447.48 g/mol. Its IUPAC name is N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1166561
Molecular FormulaC22H20F3N3O2S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC NameN-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C22H20F3N3O2S/c1-30-17-9-7-16(8-10-17)18-13-19(22(23,24)25)28-21(27-18)31-12-11-20(29)26-14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3,(H,26,29)
InChIKeyOXULUCWOIDAUII-UHFFFAOYSA-N
XLogP4.97
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1166561) is N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccccc3)n2)cc1.
What is the InChIKey of N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is OXULUCWOIDAUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2S/c1-30-17-9-7-16(8-10-17)18-13-19(22(23,24)25)28-21(27-18)31-12-11-20(29)26-14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3,(H,26,29).
What are the key properties of N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 447.48 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1166561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).