ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate

C30H35F2N5O3 — CID 129182570

About ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate

ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate (PubChem CID 129182570) has the molecular formula C30H35F2N5O3 and a molecular weight of 551.64 g/mol. Its IUPAC name is ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate
• PubChem CID: 129182570
• Molecular Formula: C30H35F2N5O3
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.27
• IUPAC Name: ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cc(C)ccc2Cn2ccnc2NC(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C30H35F2N5O3/c1-3-40-29(39)20-8-11-36(12-9-20)27-14-19(2)4-5-21(27)18-37-13-10-34-30(37)35-28(38)25-17-33-16-24(25)23-7-6-22(31)15-26(23)32/h4-7,10,13-15,20,24-25,33H,3,8-9,11-12,16-18H2,1-2H3,(H,34,35,38)/t24-,25+/m0/s1
• InChIKey: YKEHLEZSILGMRU-LOSJGSFVSA-N
• XLogP: 4.24
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate (CID 129182570) is ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C)ccc2Cn2ccnc2NC(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)CC1.

What is the InChIKey of ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate?

The InChIKey is YKEHLEZSILGMRU-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H35F2N5O3/c1-3-40-29(39)20-8-11-36(12-9-20)27-14-19(2)4-5-21(27)18-37-13-10-34-30(37)35-28(38)25-17-33-16-24(25)23-7-6-22(31)15-26(23)32/h4-7,10,13-15,20,24-25,33H,3,8-9,11-12,16-18H2,1-2H3,(H,34,35,38)/t24-,25+/m0/s1.

What are the key properties of ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate?

ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate has a molecular weight of 551.64 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate is sourced from PubChem (CID 129182570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).