methyl 5-[(3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carbonyl]-1-methylpyrrole-2-carboxylate

C27H25Cl2F3N4O4 — CID 68934474

About methyl 5-[(3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carbonyl]-1-methylpyrrole-2-carboxylate

methyl 5-[(3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carbonyl]-1-methylpyrrole-2-carboxylate (PubChem CID 68934474) has the molecular formula C27H25Cl2F3N4O4 and a molecular weight of 597.42 g/mol. Its IUPAC name is methyl 5-[(3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carbonyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carbonyl]-1-methylpyrrole-2-carboxylate
• PubChem CID: 68934474
• Molecular Formula: C27H25Cl2F3N4O4
• Molecular Weight: 597.42 g/mol
• Exact Mass: 596.12
• IUPAC Name: methyl 5-[(3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carbonyl]-1-methylpyrrole-2-carboxylate
• SMILES: COC(=O)c1ccc(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(C(F)(F)F)cn3)[C@H](c3ccc(Cl)c(Cl)c3)C2)n1C
• InChI: InChI=1S/C27H25Cl2F3N4O4/c1-34-22(8-9-23(34)26(39)40-3)25(38)36-11-10-21(17(14-36)15-4-6-18(28)19(29)12-15)35(2)24(37)20-7-5-16(13-33-20)27(30,31)32/h4-9,12-13,17,21H,10-11,14H2,1-3H3/t17-,21+/m0/s1
• InChIKey: OJHNDKIPVDFDLG-LAUBAEHRSA-N
• XLogP: 5.30
• TPSA: 84.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.42
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carbonyl]-1-methylpyrrole-2-carboxylate?

The IUPAC name of methyl 5-[(3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carbonyl]-1-methylpyrrole-2-carboxylate (CID 68934474) is methyl 5-[(3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carbonyl]-1-methylpyrrole-2-carboxylate.

What is the SMILES notation for methyl 5-[(3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carbonyl]-1-methylpyrrole-2-carboxylate?

The canonical SMILES for methyl 5-[(3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carbonyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(C(F)(F)F)cn3)[C@H](c3ccc(Cl)c(Cl)c3)C2)n1C.

What is the InChIKey of methyl 5-[(3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carbonyl]-1-methylpyrrole-2-carboxylate?

The InChIKey is OJHNDKIPVDFDLG-LAUBAEHRSA-N. The full InChI is InChI=1S/C27H25Cl2F3N4O4/c1-34-22(8-9-23(34)26(39)40-3)25(38)36-11-10-21(17(14-36)15-4-6-18(28)19(29)12-15)35(2)24(37)20-7-5-16(13-33-20)27(30,31)32/h4-9,12-13,17,21H,10-11,14H2,1-3H3/t17-,21+/m0/s1.

What are the key properties of methyl 5-[(3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carbonyl]-1-methylpyrrole-2-carboxylate?

methyl 5-[(3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carbonyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 597.42 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carbonyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 68934474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).