N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

C25H27F6N3O2S — CID 121307703

About N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (PubChem CID 121307703) has the molecular formula C25H27F6N3O2S and a molecular weight of 547.57 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 121307703
• Molecular Formula: C25H27F6N3O2S
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.17
• IUPAC Name: N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• SMILES: Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC2CC2)nc1C(=O)N1CCC[C@@H]1C
• InChI: InChI=1S/C25H27F6N3O2S/c1-13-11-16(23(3,24(26,27)28)25(29,30)31)8-9-17(13)19-18(22(36)34-10-4-5-14(34)2)33-21(37-19)20(35)32-12-15-6-7-15/h8-9,11,14-15H,4-7,10,12H2,1-3H3,(H,32,35)/t14-/m0/s1
• InChIKey: PTQZPZBFYITDNS-AWEZNQCLSA-N
• XLogP: 6.27
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (CID 121307703) is N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC2CC2)nc1C(=O)N1CCC[C@@H]1C.

What is the InChIKey of N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The InChIKey is PTQZPZBFYITDNS-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H27F6N3O2S/c1-13-11-16(23(3,24(26,27)28)25(29,30)31)8-9-17(13)19-18(22(36)34-10-4-5-14(34)2)33-21(37-19)20(35)32-12-15-6-7-15/h8-9,11,14-15H,4-7,10,12H2,1-3H3,(H,32,35)/t14-/m0/s1.

What are the key properties of N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide has a molecular weight of 547.57 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 121307703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).