N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide

C19H27FN2O — CID 134704150

IUPACN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide
SMILESCc1cc(F)ccc1C(=O)N(C)C1C[C@H]2CC(N(C)C)C[C@H]2C1
InChIInChI=1S/C19H27FN2O/c1-12-7-15(20)5-6-18(12)19(23)22(4)17-10-13-8-16(21(2)3)9-14(13)11-17/h5-7,13-14,16-17H,8-11H2,1-4H3/t13-,14+,16?,17?
InChIKeyLJUGJKFEYFWQQR-CBHXASLJSA-N
MW318.44 g/mol
LogP3.32
Rot. Bonds3

About N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide

N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide (PubChem CID 134704150) has the molecular formula C19H27FN2O and a molecular weight of 318.44 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide
PubChem CID134704150
Molecular FormulaC19H27FN2O
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide
SMILESCc1cc(F)ccc1C(=O)N(C)C1C[C@H]2CC(N(C)C)C[C@H]2C1
InChIInChI=1S/C19H27FN2O/c1-12-7-15(20)5-6-18(12)19(23)22(4)17-10-13-8-16(21(2)3)9-14(13)11-17/h5-7,13-14,16-17H,8-11H2,1-4H3/t13-,14+,16?,17?
InChIKeyLJUGJKFEYFWQQR-CBHXASLJSA-N
XLogP3.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide
CID 134704174
N-cyclopropyl-4-fluoro-N,2-dimethylbenzamide
CID 115745650
3-[(4-fluoro-2-methylbenzoyl)-methylamino]cyclobutane-1-carboxylic acid
CID 154763620
N-cyclobutyl-4-fluoro-N,2-dimethylbenzamide
CID 115745905
N-cycloheptyl-4-fluoro-N,2-dimethylbenzamide
CID 113268593
4-fluoro-N,2-dimethyl-N-(3-methylcyclohexyl)benzamide
CID 112702414
4-fluoro-N,N,2-trimethylbenzamide
CID 115745346
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide
CID 134702857
4-fluoro-N-(2-hydroxycyclohexyl)-N,2-dimethylbenzamide
CID 102631843
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide
CID 134705360
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide
CID 134711911
1-(4-fluoro-2-methylphenyl)ethanone
CID 3494772

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide?
The IUPAC name of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide (CID 134704150) is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide.
What is the SMILES notation for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide?
The canonical SMILES for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide is Cc1cc(F)ccc1C(=O)N(C)C1C[C@H]2CC(N(C)C)C[C@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide?
The InChIKey is LJUGJKFEYFWQQR-CBHXASLJSA-N. The full InChI is InChI=1S/C19H27FN2O/c1-12-7-15(20)5-6-18(12)19(23)22(4)17-10-13-8-16(21(2)3)9-14(13)11-17/h5-7,13-14,16-17H,8-11H2,1-4H3/t13-,14+,16?,17?.
What are the key properties of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide?
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide has a molecular weight of 318.44 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide is sourced from PubChem (CID 134704150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).