(2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid

C13H11F3N2O3S — CID 166313170

IUPAC(2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid
SMILESN#Cc1csc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2C(=O)O)c1
InChIInChI=1S/C13H11F3N2O3S/c14-13(15,16)8-2-1-3-18(10(8)12(20)21)11(19)9-4-7(5-17)6-22-9/h4,6,8,10H,1-3H2,(H,20,21)/t8-,10+/m1/s1
InChIKeyMMUCZIHWSBBCII-SCZZXKLOSA-N
MW332.30 g/mol
LogP2.49
Rot. Bonds2

About (2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid

(2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid (PubChem CID 166313170) has the molecular formula C13H11F3N2O3S and a molecular weight of 332.30 g/mol. Its IUPAC name is (2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid
PubChem CID166313170
Molecular FormulaC13H11F3N2O3S
Molecular Weight332.30 g/mol
Exact Mass332.04
IUPAC Name(2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid
SMILESN#Cc1csc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2C(=O)O)c1
InChIInChI=1S/C13H11F3N2O3S/c14-13(15,16)8-2-1-3-18(10(8)12(20)21)11(19)9-4-7(5-17)6-22-9/h4,6,8,10H,1-3H2,(H,20,21)/t8-,10+/m1/s1
InChIKeyMMUCZIHWSBBCII-SCZZXKLOSA-N
XLogP2.49
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid
CID 166266325
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone
CID 119631128
5-[4-(5-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]thiophene-3-carbonitrile
CID 136530966
4-cyanothiophene-2-carboxamide;ethane
CID 170761979
5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile
CID 124609421
(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 10994161
1-[(4-cyanophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107070005
5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile
CID 68541680
4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile
CID 126832113
(2-ethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107023690
1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
CID 81293301
N-[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-3-yl]acetamide
CID 71862458

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid (CID 166313170) is (2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid is N#Cc1csc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2C(=O)O)c1.
What is the InChIKey of (2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid?
The InChIKey is MMUCZIHWSBBCII-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H11F3N2O3S/c14-13(15,16)8-2-1-3-18(10(8)12(20)21)11(19)9-4-7(5-17)6-22-9/h4,6,8,10H,1-3H2,(H,20,21)/t8-,10+/m1/s1.
What are the key properties of (2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid?
(2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid has a molecular weight of 332.30 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 166313170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).