(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide

C25H23F6N3O2 — CID 156807179

About (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide

(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide (PubChem CID 156807179) has the molecular formula C25H23F6N3O2 and a molecular weight of 511.47 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
• PubChem CID: 156807179
• Molecular Formula: C25H23F6N3O2
• Molecular Weight: 511.47 g/mol
• Exact Mass: 511.17
• IUPAC Name: (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
• SMILES: CC(C)C[C@H](N[C@@H](c1ccc2c(c1)oc1ccc(C(F)(F)F)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C25H23F6N3O2/c1-13(2)9-18(22(35)34-23(12-32)7-8-23)33-21(25(29,30)31)14-3-5-16-17-11-15(24(26,27)28)4-6-19(17)36-20(16)10-14/h3-6,10-11,13,18,21,33H,7-9H2,1-2H3,(H,34,35)/t18-,21-/m0/s1
• InChIKey: CWIGOENNTWQTNV-RXVVDRJESA-N
• XLogP: 6.38
• TPSA: 78.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.47
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide?

The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide (CID 156807179) is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide?

The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc2c(c1)oc1ccc(C(F)(F)F)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1.

What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide?

The InChIKey is CWIGOENNTWQTNV-RXVVDRJESA-N. The full InChI is InChI=1S/C25H23F6N3O2/c1-13(2)9-18(22(35)34-23(12-32)7-8-23)33-21(25(29,30)31)14-3-5-16-17-11-15(24(26,27)28)4-6-19(17)36-20(16)10-14/h3-6,10-11,13,18,21,33H,7-9H2,1-2H3,(H,34,35)/t18-,21-/m0/s1.

What are the key properties of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide?

(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide has a molecular weight of 511.47 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide is sourced from PubChem (CID 156807179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).