ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate

C28H30F3N5O5 — CID 155307440

About ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate

ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate (PubChem CID 155307440) has the molecular formula C28H30F3N5O5 and a molecular weight of 573.57 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate
• PubChem CID: 155307440
• Molecular Formula: C28H30F3N5O5
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.22
• IUPAC Name: ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate
• SMILES: CCOC(=O)c1[nH]c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1
• InChI: InChI=1S/C28H30F3N5O5/c1-5-40-25(38)22-21(34-23(35-22)19-7-6-14-36(19)26(39)41-27(2,3)4)16-8-10-17(11-9-16)24(37)33-20-15-18(12-13-32-20)28(29,30)31/h8-13,15,19H,5-7,14H2,1-4H3,(H,34,35)(H,32,33,37)/t19-/m0/s1
• InChIKey: WQYIOSTUYJUVOI-IBGZPJMESA-N
• XLogP: 5.99
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate?

The IUPAC name of ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate (CID 155307440) is ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1.

What is the InChIKey of ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate?

The InChIKey is WQYIOSTUYJUVOI-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30F3N5O5/c1-5-40-25(38)22-21(34-23(35-22)19-7-6-14-36(19)26(39)41-27(2,3)4)16-8-10-17(11-9-16)24(37)33-20-15-18(12-13-32-20)28(29,30)31/h8-13,15,19H,5-7,14H2,1-4H3,(H,34,35)(H,32,33,37)/t19-/m0/s1.

What are the key properties of ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate?

ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate has a molecular weight of 573.57 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 155307440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).