(3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid

C26H20F6N4O3S — CID 137078395

About (3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid

(3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid (PubChem CID 137078395) has the molecular formula C26H20F6N4O3S and a molecular weight of 582.53 g/mol. Its IUPAC name is (3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
• PubChem CID: 137078395
• Molecular Formula: C26H20F6N4O3S
• Molecular Weight: 582.53 g/mol
• Exact Mass: 582.12
• IUPAC Name: (3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
• SMILES: O=C(O)[C@H]1CCCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)C1
• InChI: InChI=1S/C26H20F6N4O3S/c27-25(28,29)17-5-3-14(19(10-17)26(30,31)32)9-18(13-4-6-20-16(8-13)11-33-35-20)21-22(37)34-24(40-21)36-7-1-2-15(12-36)23(38)39/h3-6,8,10-11,15,37H,1-2,7,9,12H2,(H,38,39)/t15-/m0/s1
• InChIKey: BEHREXIZMVXWLC-HNNXBMFYSA-N
• XLogP: 4.60
• TPSA: 98.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.53
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid (CID 137078395) is (3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)C1.

What is the InChIKey of (3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?

The InChIKey is BEHREXIZMVXWLC-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H20F6N4O3S/c27-25(28,29)17-5-3-14(19(10-17)26(30,31)32)9-18(13-4-6-20-16(8-13)11-33-35-20)21-22(37)34-24(40-21)36-7-1-2-15(12-36)23(38)39/h3-6,8,10-11,15,37H,1-2,7,9,12H2,(H,38,39)/t15-/m0/s1.

What are the key properties of (3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?

(3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid has a molecular weight of 582.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 137078395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).