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

C28H31ClF3N3O5S — CID 66981992

IUPAC(2S)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1c(CCN2CCC[C@H]2C(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30ClN3O3S.C2HF3O2/c1-4-19-17(12-14-30-13-6-9-22(30)26(31)32)7-5-8-20(19)24-28-25(34-29-24)18-10-11-23(21(27)15-18)33-16(2)3;3-2(4,5)1(6)7/h5,7-8,10-11,15-16,22H,4,6,9,12-14H2,1-3H3,(H,31,32);(H,6,7)/t22-;/m0./s1
InChIKeyROYHXKWCEYDOFT-FTBISJDPSA-N
MW614.09 g/mol
LogP6.60
Rot. Bonds9

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

(2S)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 66981992) has the molecular formula C28H31ClF3N3O5S and a molecular weight of 614.09 g/mol. Its IUPAC name is (2S)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID66981992
Molecular FormulaC28H31ClF3N3O5S
Molecular Weight614.09 g/mol
Exact Mass613.16
IUPAC Name(2S)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1c(CCN2CCC[C@H]2C(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30ClN3O3S.C2HF3O2/c1-4-19-17(12-14-30-13-6-9-22(30)26(31)32)7-5-8-20(19)24-28-25(34-29-24)18-10-11-23(21(27)15-18)33-16(2)3;3-2(4,5)1(6)7/h5,7-8,10-11,15-16,22H,4,6,9,12-14H2,1-3H3,(H,31,32);(H,6,7)/t22-;/m0./s1
InChIKeyROYHXKWCEYDOFT-FTBISJDPSA-N
XLogP6.60
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.09
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 66981992) is (2S)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CCc1c(CCN2CCC[C@H]2C(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ROYHXKWCEYDOFT-FTBISJDPSA-N. The full InChI is InChI=1S/C26H30ClN3O3S.C2HF3O2/c1-4-19-17(12-14-30-13-6-9-22(30)26(31)32)7-5-8-20(19)24-28-25(34-29-24)18-10-11-23(21(27)15-18)33-16(2)3;3-2(4,5)1(6)7/h5,7-8,10-11,15-16,22H,4,6,9,12-14H2,1-3H3,(H,31,32);(H,6,7)/t22-;/m0./s1.
What are the key properties of (2S)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 614.09 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66981992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).