[1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid

C28H30ClF5N6O4 — CID 170156218

About [1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid

[1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid (PubChem CID 170156218) has the molecular formula C28H30ClF5N6O4 and a molecular weight of 645.03 g/mol. Its IUPAC name is [1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid
• PubChem CID: 170156218
• Molecular Formula: C28H30ClF5N6O4
• Molecular Weight: 645.03 g/mol
• Exact Mass: 644.19
• IUPAC Name: [1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid
• SMILES: Cc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(CCN4CCC(NC(=O)O)C(F)(F)C4)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1
• InChI: InChI=1S/C28H30ClF5N6O4/c1-15-10-17(28(32,33)34)12-21(35-15)40-22(41)11-16-13-39(9-8-38-7-6-20(36-26(43)44)27(30,31)14-38)24-18(29)4-3-5-19(24)37(2)25(42)23(16)40/h3-5,10,12,16,20,23,36H,6-9,11,13-14H2,1-2H3,(H,43,44)/t16-,20?,23+/m1/s1
• InChIKey: SDXLDMHFHXUWPQ-NZPQZFHVSA-N
• XLogP: 4.24
• TPSA: 109.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.03
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid?

The IUPAC name of [1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid (CID 170156218) is [1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid.

What is the SMILES notation for [1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid?

The canonical SMILES for [1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid is Cc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(CCN4CCC(NC(=O)O)C(F)(F)C4)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1.

What is the InChIKey of [1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid?

The InChIKey is SDXLDMHFHXUWPQ-NZPQZFHVSA-N. The full InChI is InChI=1S/C28H30ClF5N6O4/c1-15-10-17(28(32,33)34)12-21(35-15)40-22(41)11-16-13-39(9-8-38-7-6-20(36-26(43)44)27(30,31)14-38)24-18(29)4-3-5-19(24)37(2)25(42)23(16)40/h3-5,10,12,16,20,23,36H,6-9,11,13-14H2,1-2H3,(H,43,44)/t16-,20?,23+/m1/s1.

What are the key properties of [1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid?

[1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid has a molecular weight of 645.03 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid is sourced from PubChem (CID 170156218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).