4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid

C12H16F3N3O2S — CID 114449365

IUPAC4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H16F3N3O2S/c1-2-3-11(9(19)20)4-6-18(7-5-11)10-17-16-8(21-10)12(13,14)15/h2-7H2,1H3,(H,19,20)
InChIKeyWUUHIVZWORZOEF-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.03
Rot. Bonds4

About 4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid

4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 114449365) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID114449365
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H16F3N3O2S/c1-2-3-11(9(19)20)4-6-18(7-5-11)10-17-16-8(21-10)12(13,14)15/h2-7H2,1H3,(H,19,20)
InChIKeyWUUHIVZWORZOEF-UHFFFAOYSA-N
XLogP3.03
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 126758394
1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid
CID 65270420
3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
CID 107304336
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-propylpiperidine-3-carboxylic acid
CID 65209141
(E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid
CID 97186656
4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 107304330
4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid
CID 58576548
4-propyl-1-(3,3,3-trifluoropropyl)piperidine-4-carboxylic acid
CID 64566328
2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 128577001
N-methyl-1-[3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]methanamine
CID 114173327
N-(1-ethyltriazol-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 72891903
1-acetyl-4-propylpiperidine-4-carboxylic acid
CID 63125183

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid (CID 114449365) is 4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is WUUHIVZWORZOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-2-3-11(9(19)20)4-6-18(7-5-11)10-17-16-8(21-10)12(13,14)15/h2-7H2,1H3,(H,19,20).
What are the key properties of 4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid?
4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 114449365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).