1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone

C26H22ClF4N5OS — CID 177295711

About 1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone

1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 177295711) has the molecular formula C26H22ClF4N5OS and a molecular weight of 564.01 g/mol. Its IUPAC name is 1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 177295711
• Molecular Formula: C26H22ClF4N5OS
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.12
• IUPAC Name: 1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1C[C@@H](Nc2nc(-c3ccc(F)cc3)cs2)C[C@@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1
• InChI: InChI=1S/C26H22ClF4N5OS/c1-14(37)36-11-18(32-22-10-24(26(29,30)31)34-21-7-4-16(27)8-20(21)22)9-19(12-36)33-25-35-23(13-38-25)15-2-5-17(28)6-3-15/h2-8,10,13,18-19H,9,11-12H2,1H3,(H,32,34)(H,33,35)/t18-,19+/m1/s1
• InChIKey: OIHQLBAQBRRAAR-MOPGFXCFSA-N
• XLogP: 6.68
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.01
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone (CID 177295711) is 1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1C[C@@H](Nc2nc(-c3ccc(F)cc3)cs2)C[C@@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1.

What is the InChIKey of 1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is OIHQLBAQBRRAAR-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H22ClF4N5OS/c1-14(37)36-11-18(32-22-10-24(26(29,30)31)34-21-7-4-16(27)8-20(21)22)9-19(12-36)33-25-35-23(13-38-25)15-2-5-17(28)6-3-15/h2-8,10,13,18-19H,9,11-12H2,1H3,(H,32,34)(H,33,35)/t18-,19+/m1/s1.

What are the key properties of 1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone?

1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 564.01 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 177295711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).