(E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide

C30H29ClF3N5O3 — CID 89030882

About (E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 89030882) has the molecular formula C30H29ClF3N5O3 and a molecular weight of 600.04 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
• PubChem CID: 89030882
• Molecular Formula: C30H29ClF3N5O3
• Molecular Weight: 600.04 g/mol
• Exact Mass: 599.19
• IUPAC Name: (E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
• SMILES: Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2CC3OCC32)C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)cc1
• InChI: InChI=1S/C30H29ClF3N5O3/c31-22-15-20(10-11-21(22)30(32,33)34)37-29(41)28(36-13-14-39-16-26-25(39)17-42-26)19-8-5-18(6-9-19)7-12-27(40)38-24-4-2-1-3-23(24)35/h1-12,15,25-26,28,36H,13-14,16-17,35H2,(H,37,41)(H,38,40)/b12-7+
• InChIKey: OONGVEOKAPRAQE-KPKJPENVSA-N
• XLogP: 4.95
• TPSA: 108.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.04
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide (CID 89030882) is (E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2CC3OCC32)C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)cc1.

What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The InChIKey is OONGVEOKAPRAQE-KPKJPENVSA-N. The full InChI is InChI=1S/C30H29ClF3N5O3/c31-22-15-20(10-11-21(22)30(32,33)34)37-29(41)28(36-13-14-39-16-26-25(39)17-42-26)19-8-5-18(6-9-19)7-12-27(40)38-24-4-2-1-3-23(24)35/h1-12,15,25-26,28,36H,13-14,16-17,35H2,(H,37,41)(H,38,40)/b12-7+.

What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

(E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 600.04 g/mol, XLogP of 4.95, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 89030882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).