N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C15H18F3N3OS — CID 7126481

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)n1
InChIInChI=1S/C15H18F3N3OS/c1-8-4-12(15(16,17)18)21-14(19-8)23-7-13(22)20-11-6-9-2-3-10(11)5-9/h4,9-11H,2-3,5-7H2,1H3,(H,20,22)/t9-,10-,11-/m0/s1
InChIKeyDHFWSWKGFIYSBO-DCAQKATOSA-N
MW345.39 g/mol
LogP3.20
Rot. Bonds4

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 7126481) has the molecular formula C15H18F3N3OS and a molecular weight of 345.39 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID7126481
Molecular FormulaC15H18F3N3OS
Molecular Weight345.39 g/mol
Exact Mass345.11
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)n1
InChIInChI=1S/C15H18F3N3OS/c1-8-4-12(15(16,17)18)21-14(19-8)23-7-13(22)20-11-6-9-2-3-10(11)5-9/h4,9-11H,2-3,5-7H2,1H3,(H,20,22)/t9-,10-,11-/m0/s1
InChIKeyDHFWSWKGFIYSBO-DCAQKATOSA-N
XLogP3.20
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 7126481) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is Cc1cc(C(F)(F)F)nc(SCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)n1.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is DHFWSWKGFIYSBO-DCAQKATOSA-N. The full InChI is InChI=1S/C15H18F3N3OS/c1-8-4-12(15(16,17)18)21-14(19-8)23-7-13(22)20-11-6-9-2-3-10(11)5-9/h4,9-11H,2-3,5-7H2,1H3,(H,20,22)/t9-,10-,11-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 345.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 7126481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).