1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide

C36H47FN4O4 — CID 44577898

About 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide

1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide (PubChem CID 44577898) has the molecular formula C36H47FN4O4 and a molecular weight of 618.79 g/mol. Its IUPAC name is 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
• PubChem CID: 44577898
• Molecular Formula: C36H47FN4O4
• Molecular Weight: 618.79 g/mol
• Exact Mass: 618.36
• IUPAC Name: 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
• SMILES: O=C(/C=C/c1cccc(F)c1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
• InChI: InChI=1S/C36H47FN4O4/c37-31-10-6-9-28(23-31)11-12-33(42)40-36(17-4-5-18-36)35(44)39-32(24-27-7-2-1-3-8-27)34(43)38-25-29-13-19-41(20-14-29)26-30-15-21-45-22-16-30/h1-3,6-12,23,29-30,32H,4-5,13-22,24-26H2,(H,38,43)(H,39,44)(H,40,42)/b12-11+/t32-/m1/s1
• InChIKey: KKZRKZNMXQNBRI-AVUDXHPJSA-N
• XLogP: 4.25
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.79
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?

The IUPAC name of 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide (CID 44577898) is 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide.

What is the SMILES notation for 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?

The canonical SMILES for 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide is O=C(/C=C/c1cccc(F)c1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1.

What is the InChIKey of 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?

The InChIKey is KKZRKZNMXQNBRI-AVUDXHPJSA-N. The full InChI is InChI=1S/C36H47FN4O4/c37-31-10-6-9-28(23-31)11-12-33(42)40-36(17-4-5-18-36)35(44)39-32(24-27-7-2-1-3-8-27)34(43)38-25-29-13-19-41(20-14-29)26-30-15-21-45-22-16-30/h1-3,6-12,23,29-30,32H,4-5,13-22,24-26H2,(H,38,43)(H,39,44)(H,40,42)/b12-11+/t32-/m1/s1.

What are the key properties of 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?

1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 618.79 g/mol, XLogP of 4.25, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 44577898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).