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

C28H31ClF3N3O6S — CID 54578460

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

1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-methoxyphenyl]ethyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 54578460) has the molecular formula C28H31ClF3N3O6S and a molecular weight of 630.09 g/mol. Its IUPAC name is 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-methoxyphenyl]ethyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-methoxyphenyl]ethyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 54578460
• Molecular Formula: C28H31ClF3N3O6S
• Molecular Weight: 630.09 g/mol
• Exact Mass: 629.16
• IUPAC Name: 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-methoxyphenyl]ethyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H30ClN3O4S.C2HF3O2/c1-16(2)34-22-8-7-19(15-21(22)27)25-28-24(29-35-25)20-6-4-5-17(23(20)33-3)9-12-30-13-10-18(11-14-30)26(31)32;3-2(4,5)1(6)7/h4-8,15-16,18H,9-14H2,1-3H3,(H,31,32);(H,6,7)
• InChIKey: UEHJSGWQCCHFOP-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.09
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-methoxyphenyl]ethyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 54578460) is 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-methoxyphenyl]ethyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-methoxyphenyl]ethyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is COc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.O=C(O)C(F)(F)F.

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

The InChIKey is UEHJSGWQCCHFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4S.C2HF3O2/c1-16(2)34-22-8-7-19(15-21(22)27)25-28-24(29-35-25)20-6-4-5-17(23(20)33-3)9-12-30-13-10-18(11-14-30)26(31)32;3-2(4,5)1(6)7/h4-8,15-16,18H,9-14H2,1-3H3,(H,31,32);(H,6,7).

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

1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-methoxyphenyl]ethyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 630.09 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-methoxyphenyl]ethyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54578460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).