N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide

C39H41F3N6O4 — CID 177014709

About N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide

N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177014709) has the molecular formula C39H41F3N6O4 and a molecular weight of 714.79 g/mol. Its IUPAC name is N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 177014709
• Molecular Formula: C39H41F3N6O4
• Molecular Weight: 714.79 g/mol
• Exact Mass: 714.31
• IUPAC Name: N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
• SMILES: C=C(CN1CC2CC1CO2)C(=O)NCc1cccc([C@H]2C(=C(\C)N)/C(=N/c3ccccc3)N(CC)C(=O)[C@@H]2NC(=O)c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C39H41F3N6O4/c1-4-48-35(45-29-14-6-5-7-15-29)32(24(3)43)33(34(38(48)51)46-37(50)27-12-9-13-28(17-27)39(40,41)42)26-11-8-10-25(16-26)19-44-36(49)23(2)20-47-21-31-18-30(47)22-52-31/h5-17,30-31,33-34H,2,4,18-22,43H2,1,3H3,(H,44,49)(H,46,50)/b32-24-,45-35-/t30?,31?,33-,34+/m0/s1
• InChIKey: ZXNRDCFMDVJSMT-SAEQEJSTSA-N
• XLogP: 5.06
• TPSA: 129.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.79
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide (CID 177014709) is N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide is C=C(CN1CC2CC1CO2)C(=O)NCc1cccc([C@H]2C(=C(\C)N)/C(=N/c3ccccc3)N(CC)C(=O)[C@@H]2NC(=O)c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is ZXNRDCFMDVJSMT-SAEQEJSTSA-N. The full InChI is InChI=1S/C39H41F3N6O4/c1-4-48-35(45-29-14-6-5-7-15-29)32(24(3)43)33(34(38(48)51)46-37(50)27-12-9-13-28(17-27)39(40,41)42)26-11-8-10-25(16-26)19-44-36(49)23(2)20-47-21-31-18-30(47)22-52-31/h5-17,30-31,33-34H,2,4,18-22,43H2,1,3H3,(H,44,49)(H,46,50)/b32-24-,45-35-/t30?,31?,33-,34+/m0/s1.

What are the key properties of N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide?

N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 714.79 g/mol, XLogP of 5.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177014709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).