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

C30H35ClF3N3O5S — CID 66981879

IUPAC4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCc1c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)cccc1C1CCN(CCCC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34ClN3O3S.C2HF3O2/c1-4-21-22(19-12-15-32(16-13-19)14-6-9-26(33)34)7-5-8-23(21)28-31-30-27(36-28)20-10-11-25(24(29)17-20)35-18(2)3;3-2(4,5)1(6)7/h5,7-8,10-11,17-19H,4,6,9,12-16H2,1-3H3,(H,33,34);(H,6,7)
InChIKeyZLZWSPIRRKIRNV-UHFFFAOYSA-N
MW642.14 g/mol
LogP7.55
Rot. Bonds10

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

4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66981879) has the molecular formula C30H35ClF3N3O5S and a molecular weight of 642.14 g/mol. Its IUPAC name is 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID66981879
Molecular FormulaC30H35ClF3N3O5S
Molecular Weight642.14 g/mol
Exact Mass641.19
IUPAC Name4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCc1c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)cccc1C1CCN(CCCC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34ClN3O3S.C2HF3O2/c1-4-21-22(19-12-15-32(16-13-19)14-6-9-26(33)34)7-5-8-23(21)28-31-30-27(36-28)20-10-11-25(24(29)17-20)35-18(2)3;3-2(4,5)1(6)7/h5,7-8,10-11,17-19H,4,6,9,12-16H2,1-3H3,(H,33,34);(H,6,7)
InChIKeyZLZWSPIRRKIRNV-UHFFFAOYSA-N
XLogP7.55
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.14
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 66981879) is 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid is CCc1c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)cccc1C1CCN(CCCC(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZLZWSPIRRKIRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O3S.C2HF3O2/c1-4-21-22(19-12-15-32(16-13-19)14-6-9-26(33)34)7-5-8-23(21)28-31-30-27(36-28)20-10-11-25(24(29)17-20)35-18(2)3;3-2(4,5)1(6)7/h5,7-8,10-11,17-19H,4,6,9,12-16H2,1-3H3,(H,33,34);(H,6,7).
What are the key properties of 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid?
4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 642.14 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66981879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).