(E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C30H35Cl2F3N4O2 — CID 127054367

About (E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 127054367) has the molecular formula C30H35Cl2F3N4O2 and a molecular weight of 611.54 g/mol. Its IUPAC name is (E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 127054367
• Molecular Formula: C30H35Cl2F3N4O2
• Molecular Weight: 611.54 g/mol
• Exact Mass: 610.21
• IUPAC Name: (E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(C(F)(F)F)cc1)NC[C@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C(=O)[C@@H](CCN2CCCCC2)N1
• InChI: InChI=1S/C30H35Cl2F3N4O2/c31-24-16-22(17-25(32)18-24)20-39-15-10-26(37-27(29(39)41)11-14-38-12-2-1-3-13-38)19-36-28(40)9-6-21-4-7-23(8-5-21)30(33,34)35/h4-9,16-18,26-27,37H,1-3,10-15,19-20H2,(H,36,40)/b9-6+/t26-,27-/m1/s1
• InChIKey: NWKLHVMCXPHMBW-ZMPYWFSNSA-N
• XLogP: 5.78
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.54
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 127054367) is (E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NC[C@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C(=O)[C@@H](CCN2CCCCC2)N1.

What is the InChIKey of (E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is NWKLHVMCXPHMBW-ZMPYWFSNSA-N. The full InChI is InChI=1S/C30H35Cl2F3N4O2/c31-24-16-22(17-25(32)18-24)20-39-15-10-26(37-27(29(39)41)11-14-38-12-2-1-3-13-38)19-36-28(40)9-6-21-4-7-23(8-5-21)30(33,34)35/h4-9,16-18,26-27,37H,1-3,10-15,19-20H2,(H,36,40)/b9-6+/t26-,27-/m1/s1.

What are the key properties of (E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 611.54 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 127054367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).