3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid

C27H29F3N4O3 — CID 45268644

About 3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid

3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid (PubChem CID 45268644) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is 3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid
• PubChem CID: 45268644
• Molecular Formula: C27H29F3N4O3
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.22
• IUPAC Name: 3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccccc1
• InChI: InChI=1S/C27H29F3N4O3/c28-27(29,30)21-6-8-23(9-7-21)34-15-10-19(18-34)17-33-13-11-22(12-14-33)31-26(37)32-24(16-25(35)36)20-4-2-1-3-5-20/h1-10,15,18,22,24H,11-14,16-17H2,(H,35,36)(H2,31,32,37)
• InChIKey: DHUWTHTVTADNHR-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 86.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid?

The IUPAC name of 3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid (CID 45268644) is 3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid.

What is the SMILES notation for 3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid?

The canonical SMILES for 3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid is O=C(O)CC(NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccccc1.

What is the InChIKey of 3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid?

The InChIKey is DHUWTHTVTADNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c28-27(29,30)21-6-8-23(9-7-21)34-15-10-19(18-34)17-33-13-11-22(12-14-33)31-26(37)32-24(16-25(35)36)20-4-2-1-3-5-20/h1-10,15,18,22,24H,11-14,16-17H2,(H,35,36)(H2,31,32,37).

What are the key properties of 3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid?

3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid has a molecular weight of 514.55 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 45268644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).