N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide

C17H27F2N3O2 — CID 136587960

IUPACN-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide
SMILESO=C1C[C@]2(NC(=O)CC3CCN(CC(F)F)CC3)CCCC[C@@H]2N1
InChIInChI=1S/C17H27F2N3O2/c18-14(19)11-22-7-4-12(5-8-22)9-15(23)21-17-6-2-1-3-13(17)20-16(24)10-17/h12-14H,1-11H2,(H,20,24)(H,21,23)/t13-,17+/m0/s1
InChIKeyKXYHNOYOZGUPIL-SUMWQHHRSA-N
MW343.42 g/mol
LogP1.67
Rot. Bonds5

About N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide

N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide (PubChem CID 136587960) has the molecular formula C17H27F2N3O2 and a molecular weight of 343.42 g/mol. Its IUPAC name is N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide
PubChem CID136587960
Molecular FormulaC17H27F2N3O2
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC NameN-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide
SMILESO=C1C[C@]2(NC(=O)CC3CCN(CC(F)F)CC3)CCCC[C@@H]2N1
InChIInChI=1S/C17H27F2N3O2/c18-14(19)11-22-7-4-12(5-8-22)9-15(23)21-17-6-2-1-3-13(17)20-16(24)10-17/h12-14H,1-11H2,(H,20,24)(H,21,23)/t13-,17+/m0/s1
InChIKeyKXYHNOYOZGUPIL-SUMWQHHRSA-N
XLogP1.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide?
The IUPAC name of N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide (CID 136587960) is N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide?
The canonical SMILES for N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide is O=C1C[C@]2(NC(=O)CC3CCN(CC(F)F)CC3)CCCC[C@@H]2N1.
What is the InChIKey of N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide?
The InChIKey is KXYHNOYOZGUPIL-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H27F2N3O2/c18-14(19)11-22-7-4-12(5-8-22)9-15(23)21-17-6-2-1-3-13(17)20-16(24)10-17/h12-14H,1-11H2,(H,20,24)(H,21,23)/t13-,17+/m0/s1.
What are the key properties of N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide?
N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide has a molecular weight of 343.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 136587960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).