(4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid

C11H16F3N3O3S — CID 62969694

IUPAC(4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H16F3N3O3S/c12-11(13,14)6-15-1-3-16(4-2-15)10(20)17-7-21-5-8(17)9(18)19/h8H,1-7H2,(H,18,19)/t8-/m0/s1
InChIKeyNQDUJMOEECNBTM-QMMMGPOBSA-N
MW327.33 g/mol
LogP0.75
Rot. Bonds2

About (4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 62969694) has the molecular formula C11H16F3N3O3S and a molecular weight of 327.33 g/mol. Its IUPAC name is (4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID62969694
Molecular FormulaC11H16F3N3O3S
Molecular Weight327.33 g/mol
Exact Mass327.09
IUPAC Name(4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H16F3N3O3S/c12-11(13,14)6-15-1-3-16(4-2-15)10(20)17-7-21-5-8(17)9(18)19/h8H,1-7H2,(H,18,19)/t8-/m0/s1
InChIKeyNQDUJMOEECNBTM-QMMMGPOBSA-N
XLogP0.75
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61443039
3-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 62775391
(4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61188708
(4R)-3-(4-cyclopropylpiperazine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61442801
(4R)-3-(4-tert-butylpiperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 62084194
(4R)-3-(3,5-dimethylpiperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61190888
3-(3,4-dimethylpiperazine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63605096
4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
CID 82905310
(4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 65282799
(4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 53215684
3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61184439
(4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61185674

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 62969694) is (4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSCN1C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NQDUJMOEECNBTM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16F3N3O3S/c12-11(13,14)6-15-1-3-16(4-2-15)10(20)17-7-21-5-8(17)9(18)19/h8H,1-7H2,(H,18,19)/t8-/m0/s1.
What are the key properties of (4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 327.33 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 62969694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).