(2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid

C28H29F3N6O6 — CID 175072643

About (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid

(2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 175072643) has the molecular formula C28H29F3N6O6 and a molecular weight of 602.57 g/mol. Its IUPAC name is (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid
• PubChem CID: 175072643
• Molecular Formula: C28H29F3N6O6
• Molecular Weight: 602.57 g/mol
• Exact Mass: 602.21
• IUPAC Name: (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid
• SMILES: CCOC(=O)c1c(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)nc([C@@H]2CCCCN2C(=O)O)n1NC(=O)C(F)(F)F
• InChI: InChI=1S/C28H29F3N6O6/c1-3-16-12-13-32-20(15-16)33-24(38)18-10-8-17(9-11-18)21-22(25(39)43-4-2)37(35-26(40)28(29,30)31)23(34-21)19-7-5-6-14-36(19)27(41)42/h8-13,15,19H,3-7,14H2,1-2H3,(H,35,40)(H,41,42)(H,32,33,38)/t19-/m0/s1
• InChIKey: WOLYWORAXJOXQC-IBGZPJMESA-N
• XLogP: 4.77
• TPSA: 155.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.57
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid (CID 175072643) is (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid is CCOC(=O)c1c(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)nc([C@@H]2CCCCN2C(=O)O)n1NC(=O)C(F)(F)F.

What is the InChIKey of (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid?

The InChIKey is WOLYWORAXJOXQC-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29F3N6O6/c1-3-16-12-13-32-20(15-16)33-24(38)18-10-8-17(9-11-18)21-22(25(39)43-4-2)37(35-26(40)28(29,30)31)23(34-21)19-7-5-6-14-36(19)27(41)42/h8-13,15,19H,3-7,14H2,1-2H3,(H,35,40)(H,41,42)(H,32,33,38)/t19-/m0/s1.

What are the key properties of (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid?

(2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 602.57 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175072643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).