(11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide

C24H20F5N3O5 — CID 171926422

About (11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide

(11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide (PubChem CID 171926422) has the molecular formula C24H20F5N3O5 and a molecular weight of 525.43 g/mol. Its IUPAC name is (11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: (11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide
• PubChem CID: 171926422
• Molecular Formula: C24H20F5N3O5
• Molecular Weight: 525.43 g/mol
• Exact Mass: 525.13
• IUPAC Name: (11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide
• SMILES: COc1c2n(cc(C(=O)N[C@@H](c3ccc(F)cc3F)C(F)(F)F)c1=O)C[C@H]1OC3CC(C4C[C@@H]34)N1C2=O
• InChI: InChI=1S/C24H20F5N3O5/c1-36-20-18-23(35)32-15-6-16(12-5-11(12)15)37-17(32)8-31(18)7-13(19(20)33)22(34)30-21(24(27,28)29)10-3-2-9(25)4-14(10)26/h2-4,7,11-12,15-17,21H,5-6,8H2,1H3,(H,30,34)/t11?,12-,15?,16?,17-,21+/m1/s1
• InChIKey: NVFYBKXLJMLXPJ-MMEMCVABSA-N
• XLogP: 2.76
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.43
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide?

The IUPAC name of (11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide (CID 171926422) is (11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide.

What is the SMILES notation for (11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide?

The canonical SMILES for (11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide is COc1c2n(cc(C(=O)N[C@@H](c3ccc(F)cc3F)C(F)(F)F)c1=O)C[C@H]1OC3CC(C4C[C@@H]34)N1C2=O.

What is the InChIKey of (11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide?

The InChIKey is NVFYBKXLJMLXPJ-MMEMCVABSA-N. The full InChI is InChI=1S/C24H20F5N3O5/c1-36-20-18-23(35)32-15-6-16(12-5-11(12)15)37-17(32)8-31(18)7-13(19(20)33)22(34)30-21(24(27,28)29)10-3-2-9(25)4-14(10)26/h2-4,7,11-12,15-17,21H,5-6,8H2,1H3,(H,30,34)/t11?,12-,15?,16?,17-,21+/m1/s1.

What are the key properties of (11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide?

(11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide has a molecular weight of 525.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 171926422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).