ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate

C27H27F3N6O4 — CID 164628842

About ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate

ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate (PubChem CID 164628842) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate
• PubChem CID: 164628842
• Molecular Formula: C27H27F3N6O4
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.20
• IUPAC Name: ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate
• SMILES: C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(=O)OCC)n1N
• InChI: InChI=1S/C27H27F3N6O4/c1-3-21(37)35-14-6-5-7-19(35)24-34-22(23(36(24)31)26(39)40-4-2)16-8-10-17(11-9-16)25(38)33-20-15-18(12-13-32-20)27(28,29)30/h3,8-13,15,19H,1,4-7,14,31H2,2H3,(H,32,33,38)/t19-/m0/s1
• InChIKey: UROOBKLEBIHDNY-IBGZPJMESA-N
• XLogP: 4.35
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate?

The IUPAC name of ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate (CID 164628842) is ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate.

What is the SMILES notation for ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate?

The canonical SMILES for ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(=O)OCC)n1N.

What is the InChIKey of ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate?

The InChIKey is UROOBKLEBIHDNY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-3-21(37)35-14-6-5-7-19(35)24-34-22(23(36(24)31)26(39)40-4-2)16-8-10-17(11-9-16)25(38)33-20-15-18(12-13-32-20)27(28,29)30/h3,8-13,15,19H,1,4-7,14,31H2,2H3,(H,32,33,38)/t19-/m0/s1.

What are the key properties of ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate?

ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate has a molecular weight of 556.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate is sourced from PubChem (CID 164628842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).