(3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid

C12H13ClF3N3O2S — CID 86659191

IUPAC(3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESCSc1nc(Cl)cc(N2C[C@@H](C(=O)O)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C12H13ClF3N3O2S/c1-22-11-17-8(13)4-9(18-11)19-5-6(10(20)21)2-3-7(19)12(14,15)16/h4,6-7H,2-3,5H2,1H3,(H,20,21)/t6-,7-/m0/s1
InChIKeyCZUGOMNVZFDKHW-BQBZGAKWSA-N
MW355.77 g/mol
LogP3.08
Rot. Bonds3

About (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid

(3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid (PubChem CID 86659191) has the molecular formula C12H13ClF3N3O2S and a molecular weight of 355.77 g/mol. Its IUPAC name is (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid
PubChem CID86659191
Molecular FormulaC12H13ClF3N3O2S
Molecular Weight355.77 g/mol
Exact Mass355.04
IUPAC Name(3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESCSc1nc(Cl)cc(N2C[C@@H](C(=O)O)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C12H13ClF3N3O2S/c1-22-11-17-8(13)4-9(18-11)19-5-6(10(20)21)2-3-7(19)12(14,15)16/h4,6-7H,2-3,5H2,1H3,(H,20,21)/t6-,7-/m0/s1
InChIKeyCZUGOMNVZFDKHW-BQBZGAKWSA-N
XLogP3.08
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 91177355
(3S,6S)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 86659195
[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)piperidin-2-yl]methanamine
CID 71643169
tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86329117
4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine
CID 80546864
[(3R)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 86329188
tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
CID 71648579
1-(2-amino-6-chloropyrimidin-4-yl)-6-methylpiperidine-3-carboxamide
CID 47357719
1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine
CID 80546846
4-chloro-6-(3-methoxypiperidin-1-yl)-2-methylsulfanylpyrimidine
CID 102963287
4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 144717519
1-(6-chloro-2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 121204774

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid (CID 86659191) is (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid is CSc1nc(Cl)cc(N2C[C@@H](C(=O)O)CC[C@H]2C(F)(F)F)n1.
What is the InChIKey of (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid?
The InChIKey is CZUGOMNVZFDKHW-BQBZGAKWSA-N. The full InChI is InChI=1S/C12H13ClF3N3O2S/c1-22-11-17-8(13)4-9(18-11)19-5-6(10(20)21)2-3-7(19)12(14,15)16/h4,6-7H,2-3,5H2,1H3,(H,20,21)/t6-,7-/m0/s1.
What are the key properties of (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid?
(3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid has a molecular weight of 355.77 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 86659191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).