COIWIKDQNWXAIG-UHFFFAOYSA-N

C₃₂H₃₄F₃N₇O₃ — CID 162613351

About COIWIKDQNWXAIG-UHFFFAOYSA-N

COIWIKDQNWXAIG-UHFFFAOYSA-N (PubChem CID 162613351) has the molecular formula C₃₂H₃₄F₃N₇O₃ and a molecular weight of 621.66 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: COIWIKDQNWXAIG-UHFFFAOYSA-N
• PubChem CID: 162613351
• Molecular Formula: C₃₂H₃₄F₃N₇O₃
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.27
• IUPAC Name: 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4cccnc4C(F)(F)F)CN3)C2)cc1
• InChI: InChI=1S/C32H34F3N7O3/c1-41-27-10-7-20(13-25(27)39-40-41)16-38-30(43)28-14-21(12-19-5-8-23(45-2)9-6-19)18-42(28)31(44)26-15-22(17-37-26)24-4-3-11-36-29(24)32(33,34)35/h3-11,13,21-22,26,28,37H,12,14-18H2,1-2H3,(H,38,43)
• InChIKey: COIWIKDQNWXAIG-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of COIWIKDQNWXAIG-UHFFFAOYSA-N?

The IUPAC name of COIWIKDQNWXAIG-UHFFFAOYSA-N (CID 162613351) is 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for COIWIKDQNWXAIG-UHFFFAOYSA-N?

The canonical SMILES for COIWIKDQNWXAIG-UHFFFAOYSA-N is COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4cccnc4C(F)(F)F)CN3)C2)cc1.

What is the InChIKey of COIWIKDQNWXAIG-UHFFFAOYSA-N?

The InChIKey is COIWIKDQNWXAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O3/c1-41-27-10-7-20(13-25(27)39-40-41)16-38-30(43)28-14-21(12-19-5-8-23(45-2)9-6-19)18-42(28)31(44)26-15-22(17-37-26)24-4-3-11-36-29(24)32(33,34)35/h3-11,13,21-22,26,28,37H,12,14-18H2,1-2H3,(H,38,43).

What are the key properties of COIWIKDQNWXAIG-UHFFFAOYSA-N?

COIWIKDQNWXAIG-UHFFFAOYSA-N has a molecular weight of 621.66 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for COIWIKDQNWXAIG-UHFFFAOYSA-N is sourced from PubChem (CID 162613351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162613351 — identifiers, structure, computed properties (public domain)

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