N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H32F4N4O3 — CID 46842382

About N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46842382) has the molecular formula C28H32F4N4O3 and a molecular weight of 548.58 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 46842382
• Molecular Formula: C28H32F4N4O3
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.24
• IUPAC Name: N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccc(F)cc3)CC2)C1
• InChI: InChI=1S/C28H32F4N4O3/c29-23-6-4-20(5-7-23)27(39)36-14-9-19(10-15-36)8-12-35-13-11-24(18-35)34-25(37)17-33-26(38)21-2-1-3-22(16-21)28(30,31)32/h1-7,16,19,24H,8-15,17-18H2,(H,33,38)(H,34,37)/t24-/m1/s1
• InChIKey: RTWCLJWYDVTGSJ-XMMPIXPASA-N
• XLogP: 3.71
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46842382) is N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccc(F)cc3)CC2)C1.

What is the InChIKey of N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is RTWCLJWYDVTGSJ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32F4N4O3/c29-23-6-4-20(5-7-23)27(39)36-14-9-19(10-15-36)8-12-35-13-11-24(18-35)34-25(37)17-33-26(38)21-2-1-3-22(16-21)28(30,31)32/h1-7,16,19,24H,8-15,17-18H2,(H,33,38)(H,34,37)/t24-/m1/s1.

What are the key properties of N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 548.58 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46842382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).