(7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide

C25H35FN2O — CID 142519816

IUPAC(7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
SMILESCC1(C(=O)NC2CC3CNC2C3)CC2CC(c3ccccc3)(C1)C[C@@](C)(CF)C2
InChIInChI=1S/C25H35FN2O/c1-23(16-26)10-18-11-24(2,22(29)28-21-9-17-8-20(21)27-13-17)15-25(12-18,14-23)19-6-4-3-5-7-19/h3-7,17-18,20-21,27H,8-16H2,1-2H3,(H,28,29)/t17?,18?,20?,21?,23-,24?,25?/m0/s1
InChIKeyKTYZCOTVNSVOKO-GERWFYKRSA-N
MW398.57 g/mol
LogP4.37
Rot. Bonds4

About (7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide

(7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 142519816) has the molecular formula C25H35FN2O and a molecular weight of 398.57 g/mol. Its IUPAC name is (7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
PubChem CID142519816
Molecular FormulaC25H35FN2O
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name(7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
SMILESCC1(C(=O)NC2CC3CNC2C3)CC2CC(c3ccccc3)(C1)C[C@@](C)(CF)C2
InChIInChI=1S/C25H35FN2O/c1-23(16-26)10-18-11-24(2,22(29)28-21-9-17-8-20(21)27-13-17)15-25(12-18,14-23)19-6-4-3-5-7-19/h3-7,17-18,20-21,27H,8-16H2,1-2H3,(H,28,29)/t17?,18?,20?,21?,23-,24?,25?/m0/s1
InChIKeyKTYZCOTVNSVOKO-GERWFYKRSA-N
XLogP4.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide with MolForge

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Related Compounds

(3S,5S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 142520085
(7S)-N-cyclohexyl-7-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519787
methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate
CID 137436348
(7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519870
N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519882
fluoroethane;3-methyl-1-phenyl-N-piperidin-4-ylbicyclo[3.3.1]nonane-3-carboxamide
CID 162754729
3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 162525987
3,7-dimethyl-1-phenyl-N-pyrrolidin-3-ylbicyclo[3.3.1]nonane-3-carboxamide
CID 162525913
N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane
CID 142520005
(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide
CID 137435953
N-cyclohexyl-3-methyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 162754696
N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;ethane
CID 142519896

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of (7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide (CID 142519816) is (7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for (7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for (7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide is CC1(C(=O)NC2CC3CNC2C3)CC2CC(c3ccccc3)(C1)C[C@@](C)(CF)C2.
What is the InChIKey of (7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is KTYZCOTVNSVOKO-GERWFYKRSA-N. The full InChI is InChI=1S/C25H35FN2O/c1-23(16-26)10-18-11-24(2,22(29)28-21-9-17-8-20(21)27-13-17)15-25(12-18,14-23)19-6-4-3-5-7-19/h3-7,17-18,20-21,27H,8-16H2,1-2H3,(H,28,29)/t17?,18?,20?,21?,23-,24?,25?/m0/s1.
What are the key properties of (7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?
(7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 398.57 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 142519816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).