3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide

C20H17Cl2F3N4OS — CID 163229545

About 3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide

3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide (PubChem CID 163229545) has the molecular formula C20H17Cl2F3N4OS and a molecular weight of 489.35 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide
• PubChem CID: 163229545
• Molecular Formula: C20H17Cl2F3N4OS
• Molecular Weight: 489.35 g/mol
• Exact Mass: 488.05
• IUPAC Name: 3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide
• SMILES: O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1)c1snc(Cl)c1Cl
• InChI: InChI=1S/C20H17Cl2F3N4OS/c21-16-17(31-29-18(16)22)19(30)27-11-5-3-4-10(8-11)26-14-9-15(20(23,24)25)28-13-7-2-1-6-12(13)14/h1-2,6-7,9-11H,3-5,8H2,(H,26,28)(H,27,30)/t10-,11+/m0/s1
• InChIKey: GFLDTPGQOLQXEY-WDEREUQCSA-N
• XLogP: 6.17
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.35
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide?

The IUPAC name of 3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide (CID 163229545) is 3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide.

What is the SMILES notation for 3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide?

The canonical SMILES for 3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1)c1snc(Cl)c1Cl.

What is the InChIKey of 3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide?

The InChIKey is GFLDTPGQOLQXEY-WDEREUQCSA-N. The full InChI is InChI=1S/C20H17Cl2F3N4OS/c21-16-17(31-29-18(16)22)19(30)27-11-5-3-4-10(8-11)26-14-9-15(20(23,24)25)28-13-7-2-1-6-12(13)14/h1-2,6-7,9-11H,3-5,8H2,(H,26,28)(H,27,30)/t10-,11+/m0/s1.

What are the key properties of 3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide?

3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide has a molecular weight of 489.35 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 163229545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).