N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide

C27H30F3N3O3 — CID 58463988

About N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide

N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (PubChem CID 58463988) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 58463988
• Molecular Formula: C27H30F3N3O3
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.22
• IUPAC Name: N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(CNC(=O)c1cccc(C(F)(F)F)c1)CC1CCN(C2CC3CC2CC3(O)c2cccnc2)C1
• InChI: InChI=1S/C27H30F3N3O3/c28-27(29,30)20-4-1-3-18(10-20)25(35)32-15-23(34)9-17-6-8-33(16-17)24-12-22-11-19(24)13-26(22,36)21-5-2-7-31-14-21/h1-5,7,10,14,17,19,22,24,36H,6,8-9,11-13,15-16H2,(H,32,35)
• InChIKey: GMUQLAQGFAGGNF-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (CID 58463988) is N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)CC1CCN(C2CC3CC2CC3(O)c2cccnc2)C1.

What is the InChIKey of N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?

The InChIKey is GMUQLAQGFAGGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c28-27(29,30)20-4-1-3-18(10-20)25(35)32-15-23(34)9-17-6-8-33(16-17)24-12-22-11-19(24)13-26(22,36)21-5-2-7-31-14-21/h1-5,7,10,14,17,19,22,24,36H,6,8-9,11-13,15-16H2,(H,32,35).

What are the key properties of N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?

N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide has a molecular weight of 501.55 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58463988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).