N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide

C18H21F4NO3 — CID 157012131

IUPACN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESCN(C(=O)c1ccccc1OC(F)(F)C(F)F)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C18H21F4NO3/c1-23(12-6-10-8-13(24)9-11(10)7-12)16(25)14-4-2-3-5-15(14)26-18(21,22)17(19)20/h2-5,10-13,17,24H,6-9H2,1H3/t10-,11+,12?,13?
InChIKeyQEMKJXRGYMDHGJ-MPEURRAXSA-N
MW375.36 g/mol
LogP3.54
Rot. Bonds5

About N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide

N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide (PubChem CID 157012131) has the molecular formula C18H21F4NO3 and a molecular weight of 375.36 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide
PubChem CID157012131
Molecular FormulaC18H21F4NO3
Molecular Weight375.36 g/mol
Exact Mass375.15
IUPAC NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESCN(C(=O)c1ccccc1OC(F)(F)C(F)F)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C18H21F4NO3/c1-23(12-6-10-8-13(24)9-11(10)7-12)16(25)14-4-2-3-5-15(14)26-18(21,22)17(19)20/h2-5,10-13,17,24H,6-9H2,1H3/t10-,11+,12?,13?
InChIKeyQEMKJXRGYMDHGJ-MPEURRAXSA-N
XLogP3.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide?
The IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide (CID 157012131) is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide.
What is the SMILES notation for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide?
The canonical SMILES for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide is CN(C(=O)c1ccccc1OC(F)(F)C(F)F)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide?
The InChIKey is QEMKJXRGYMDHGJ-MPEURRAXSA-N. The full InChI is InChI=1S/C18H21F4NO3/c1-23(12-6-10-8-13(24)9-11(10)7-12)16(25)14-4-2-3-5-15(14)26-18(21,22)17(19)20/h2-5,10-13,17,24H,6-9H2,1H3/t10-,11+,12?,13?.
What are the key properties of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide?
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide has a molecular weight of 375.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide is sourced from PubChem (CID 157012131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).