N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide

C25H24Cl2F6N4O3S — CID 121303266

About N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide

N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide (PubChem CID 121303266) has the molecular formula C25H24Cl2F6N4O3S and a molecular weight of 645.45 g/mol. Its IUPAC name is N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 121303266
• Molecular Formula: C25H24Cl2F6N4O3S
• Molecular Weight: 645.45 g/mol
• Exact Mass: 644.09
• IUPAC Name: N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• SMILES: C[C@H]1CCCCN1C(=O)c1nc(C(=O)NCC(C)(C)C#N)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl
• InChI: InChI=1S/C25H24Cl2F6N4O3S/c1-12-6-4-5-9-37(12)21(39)17-18(41-20(36-17)19(38)35-11-22(2,3)10-34)13-7-8-14(16(27)15(13)26)23(40,24(28,29)30)25(31,32)33/h7-8,12,40H,4-6,9,11H2,1-3H3,(H,35,38)/t12-/m0/s1
• InChIKey: XERAZETYXTXVJQ-LBPRGKRZSA-N
• XLogP: 6.72
• TPSA: 106.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.45
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide (CID 121303266) is N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide is C[C@H]1CCCCN1C(=O)c1nc(C(=O)NCC(C)(C)C#N)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl.

What is the InChIKey of N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The InChIKey is XERAZETYXTXVJQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H24Cl2F6N4O3S/c1-12-6-4-5-9-37(12)21(39)17-18(41-20(36-17)19(38)35-11-22(2,3)10-34)13-7-8-14(16(27)15(13)26)23(40,24(28,29)30)25(31,32)33/h7-8,12,40H,4-6,9,11H2,1-3H3,(H,35,38)/t12-/m0/s1.

What are the key properties of N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide has a molecular weight of 645.45 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 121303266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).