N-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide

C24H34F3N3O2 — CID 110157196

IUPACN-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H34F3N3O2/c1-17(31)28-13-6-4-5-12-22(32)29-14-8-11-20-21(29)16-23(2,3)30(20)19-10-7-9-18(15-19)24(25,26)27/h7,9-10,15,20-21H,4-6,8,11-14,16H2,1-3H3,(H,28,31)/t20-,21-/m0/s1
InChIKeyAVGNKWPGMSLQLO-SFTDATJTSA-N
MW453.55 g/mol
LogP4.75
Rot. Bonds7

About N-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide

N-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide (PubChem CID 110157196) has the molecular formula C24H34F3N3O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide.

Molecular Properties

Compound NameN-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide
PubChem CID110157196
Molecular FormulaC24H34F3N3O2
Molecular Weight453.55 g/mol
Exact Mass453.26
IUPAC NameN-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H34F3N3O2/c1-17(31)28-13-6-4-5-12-22(32)29-14-8-11-20-21(29)16-23(2,3)30(20)19-10-7-9-18(15-19)24(25,26)27/h7,9-10,15,20-21H,4-6,8,11-14,16H2,1-3H3,(H,28,31)/t20-,21-/m0/s1
InChIKeyAVGNKWPGMSLQLO-SFTDATJTSA-N
XLogP4.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide?
The IUPAC name of N-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide (CID 110157196) is N-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide.
What is the SMILES notation for N-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide?
The canonical SMILES for N-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide is CC(=O)NCCCCCC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide?
The InChIKey is AVGNKWPGMSLQLO-SFTDATJTSA-N. The full InChI is InChI=1S/C24H34F3N3O2/c1-17(31)28-13-6-4-5-12-22(32)29-14-8-11-20-21(29)16-23(2,3)30(20)19-10-7-9-18(15-19)24(25,26)27/h7,9-10,15,20-21H,4-6,8,11-14,16H2,1-3H3,(H,28,31)/t20-,21-/m0/s1.
What are the key properties of N-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide?
N-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide has a molecular weight of 453.55 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide is sourced from PubChem (CID 110157196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).