N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane

C25H37F3N2O — CID 142520005

IUPACN-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane
SMILESCC1CC2CC(C)(C(=O)NC3CCNCC3(F)F)CC(c3ccccc3)(C1)C2.CCF
InChIInChI=1S/C23H32F2N2O.C2H5F/c1-16-10-17-12-21(2,20(28)27-19-8-9-26-15-23(19,24)25)14-22(11-16,13-17)18-6-4-3-5-7-18;1-2-3/h3-7,16-17,19,26H,8-15H2,1-2H3,(H,27,28);2H2,1H3
InChIKeyFLRUHEKSYYKQSG-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.25
Rot. Bonds3

About N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane

N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane (PubChem CID 142520005) has the molecular formula C25H37F3N2O and a molecular weight of 438.58 g/mol. Its IUPAC name is N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane.

Molecular Properties

Compound NameN-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane
PubChem CID142520005
Molecular FormulaC25H37F3N2O
Molecular Weight438.58 g/mol
Exact Mass438.29
IUPAC NameN-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane
SMILESCC1CC2CC(C)(C(=O)NC3CCNCC3(F)F)CC(c3ccccc3)(C1)C2.CCF
InChIInChI=1S/C23H32F2N2O.C2H5F/c1-16-10-17-12-21(2,20(28)27-19-8-9-26-15-23(19,24)25)14-22(11-16,13-17)18-6-4-3-5-7-18;1-2-3/h3-7,16-17,19,26H,8-15H2,1-2H3,(H,27,28);2H2,1H3
InChIKeyFLRUHEKSYYKQSG-UHFFFAOYSA-N
XLogP5.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane?
The IUPAC name of N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane (CID 142520005) is N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane.
What is the SMILES notation for N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane?
The canonical SMILES for N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane is CC1CC2CC(C)(C(=O)NC3CCNCC3(F)F)CC(c3ccccc3)(C1)C2.CCF.
What is the InChIKey of N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane?
The InChIKey is FLRUHEKSYYKQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N2O.C2H5F/c1-16-10-17-12-21(2,20(28)27-19-8-9-26-15-23(19,24)25)14-22(11-16,13-17)18-6-4-3-5-7-18;1-2-3/h3-7,16-17,19,26H,8-15H2,1-2H3,(H,27,28);2H2,1H3.
What are the key properties of N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane?
N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane has a molecular weight of 438.58 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane is sourced from PubChem (CID 142520005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).