2,2,2-trifluoro-N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide

C31H46F3N5O4 — CID 88939286

About 2,2,2-trifluoro-N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide

2,2,2-trifluoro-N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide (PubChem CID 88939286) has the molecular formula C31H46F3N5O4 and a molecular weight of 609.73 g/mol. Its IUPAC name is 2,2,2-trifluoro-N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide
• PubChem CID: 88939286
• Molecular Formula: C31H46F3N5O4
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.35
• IUPAC Name: 2,2,2-trifluoro-N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide
• SMILES: C=C(/C=C(\N=C(\N)C(F)(F)F)C(=O)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1)NC[C@H]1CCC[C@@H](C2C=CC(C)=CC2)O1
• InChI: InChI=1S/C31H46F3N5O4/c1-20-7-9-22(10-8-20)27-6-4-5-24(43-27)18-36-21(2)17-26(38-30(35)31(32,33)34)29(40)39-14-11-23(12-15-39)37-25-13-16-42-19-28(25)41-3/h7-9,17,22-25,27-28,36-37H,2,4-6,10-16,18-19H2,1,3H3,(H2,35,38)/b26-17-/t22?,24-,25+,27+,28-/m1/s1
• InChIKey: QHXCDCSJXGSJRH-QCAUVBAKSA-N
• XLogP: 3.74
• TPSA: 110.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide?

The IUPAC name of 2,2,2-trifluoro-N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide (CID 88939286) is 2,2,2-trifluoro-N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide.

What is the SMILES notation for 2,2,2-trifluoro-N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide?

The canonical SMILES for 2,2,2-trifluoro-N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide is C=C(/C=C(\N=C(\N)C(F)(F)F)C(=O)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1)NC[C@H]1CCC[C@@H](C2C=CC(C)=CC2)O1.

What is the InChIKey of 2,2,2-trifluoro-N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide?

The InChIKey is QHXCDCSJXGSJRH-QCAUVBAKSA-N. The full InChI is InChI=1S/C31H46F3N5O4/c1-20-7-9-22(10-8-20)27-6-4-5-24(43-27)18-36-21(2)17-26(38-30(35)31(32,33)34)29(40)39-14-11-23(12-15-39)37-25-13-16-42-19-28(25)41-3/h7-9,17,22-25,27-28,36-37H,2,4-6,10-16,18-19H2,1,3H3,(H2,35,38)/b26-17-/t22?,24-,25+,27+,28-/m1/s1.

What are the key properties of 2,2,2-trifluoro-N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide?

2,2,2-trifluoro-N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide has a molecular weight of 609.73 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide is sourced from PubChem (CID 88939286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).