(3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane

C12H16F3N3S — CID 124590786

IUPAC(3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane
SMILESCS[C@H]1CCCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H16F3N3S/c1-19-9-4-2-3-7-18(8-9)11-16-6-5-10(17-11)12(13,14)15/h5-6,9H,2-4,7-8H2,1H3/t9-/m0/s1
InChIKeyPFSJGABYYXFFKN-VIFPVBQESA-N
MW291.34 g/mol
LogP3.22
Rot. Bonds2

About (3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane

(3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane (PubChem CID 124590786) has the molecular formula C12H16F3N3S and a molecular weight of 291.34 g/mol. Its IUPAC name is (3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane.

Molecular Properties

Compound Name(3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane
PubChem CID124590786
Molecular FormulaC12H16F3N3S
Molecular Weight291.34 g/mol
Exact Mass291.10
IUPAC Name(3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane
SMILESCS[C@H]1CCCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H16F3N3S/c1-19-9-4-2-3-7-18(8-9)11-16-6-5-10(17-11)12(13,14)15/h5-6,9H,2-4,7-8H2,1H3/t9-/m0/s1
InChIKeyPFSJGABYYXFFKN-VIFPVBQESA-N
XLogP3.22
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
CID 72868639
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 112731125
2,2-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanamide
CID 163357546
2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 166068939
(4,4-difluoropiperidin-1-yl)-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanone
CID 163354691
2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 133292848
pyridin-3-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanone
CID 72933635
N,N-dimethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazol-3-amine
CID 133497553
pyridin-3-yl-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanone
CID 97153254
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol
CID 26986145
2-(4-ethoxypiperidin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 133271291

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane?
The IUPAC name of (3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane (CID 124590786) is (3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane.
What is the SMILES notation for (3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane?
The canonical SMILES for (3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane is CS[C@H]1CCCCN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of (3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane?
The InChIKey is PFSJGABYYXFFKN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16F3N3S/c1-19-9-4-2-3-7-18(8-9)11-16-6-5-10(17-11)12(13,14)15/h5-6,9H,2-4,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane?
(3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane has a molecular weight of 291.34 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane is sourced from PubChem (CID 124590786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).