1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C28H31ClF3N3O5S — CID 66981774

About 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 66981774) has the molecular formula C28H31ClF3N3O5S and a molecular weight of 614.09 g/mol. Its IUPAC name is 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 66981774
• Molecular Formula: C28H31ClF3N3O5S
• Molecular Weight: 614.09 g/mol
• Exact Mass: 613.16
• IUPAC Name: 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H30ClN3O3S.C2HF3O2/c1-4-20-19(15-30-12-10-17(11-13-30)26(31)32)6-5-7-21(20)25-29-28-24(34-25)18-8-9-23(22(27)14-18)33-16(2)3;3-2(4,5)1(6)7/h5-9,14,16-17H,4,10-13,15H2,1-3H3,(H,31,32);(H,6,7)
• InChIKey: VWPIIVDPZZLMOV-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.09
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 66981774) is 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is CCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VWPIIVDPZZLMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3S.C2HF3O2/c1-4-20-19(15-30-12-10-17(11-13-30)26(31)32)6-5-7-21(20)25-29-28-24(34-25)18-8-9-23(22(27)14-18)33-16(2)3;3-2(4,5)1(6)7/h5-9,14,16-17H,4,10-13,15H2,1-3H3,(H,31,32);(H,6,7).

What are the key properties of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 614.09 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66981774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).