6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H25Cl2F4N3O5 — CID 155260220

About 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 155260220) has the molecular formula C28H25Cl2F4N3O5 and a molecular weight of 630.42 g/mol. Its IUPAC name is 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 155260220
• Molecular Formula: C28H25Cl2F4N3O5
• Molecular Weight: 630.42 g/mol
• Exact Mass: 629.11
• IUPAC Name: 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CCC1C(NC(=O)C1CN(C(=O)C3(C(F)(F)F)CC3)c3cc(Cl)ccc3O1)C2
• InChI: InChI=1S/C28H25Cl2F4N3O5/c29-14-1-4-21-20(9-14)37(25(40)26(7-8-26)28(32,33)34)12-22(42-21)24(39)35-19-11-27(6-5-16(19)27)36-23(38)13-41-15-2-3-17(30)18(31)10-15/h1-4,9-10,16,19,22H,5-8,11-13H2,(H,35,39)(H,36,38)
• InChIKey: VXXKYRDNBZNQHI-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.42
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 155260220) is 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC1C(NC(=O)C1CN(C(=O)C3(C(F)(F)F)CC3)c3cc(Cl)ccc3O1)C2.

What is the InChIKey of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is VXXKYRDNBZNQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F4N3O5/c29-14-1-4-21-20(9-14)37(25(40)26(7-8-26)28(32,33)34)12-22(42-21)24(39)35-19-11-27(6-5-16(19)27)36-23(38)13-41-15-2-3-17(30)18(31)10-15/h1-4,9-10,16,19,22H,5-8,11-13H2,(H,35,39)(H,36,38).

What are the key properties of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 630.42 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 155260220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).