N-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide

C19H25FN2O3 — CID 134704994

IUPACN-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide
SMILESCN(C(=O)CCNC(=O)c1ccc(F)cc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C19H25FN2O3/c1-22(16-8-13-10-17(23)11-14(13)9-16)18(24)6-7-21-19(25)12-2-4-15(20)5-3-12/h2-5,13-14,16-17,23H,6-11H2,1H3,(H,21,25)/t13-,14+,16?,17?
InChIKeyGPPMOBQTACQRTA-CBHXASLJSA-N
MW348.42 g/mol
LogP1.95
Rot. Bonds5

About N-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide

N-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide (PubChem CID 134704994) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide
PubChem CID134704994
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC NameN-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide
SMILESCN(C(=O)CCNC(=O)c1ccc(F)cc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C19H25FN2O3/c1-22(16-8-13-10-17(23)11-14(13)9-16)18(24)6-7-21-19(25)12-2-4-15(20)5-3-12/h2-5,13-14,16-17,23H,6-11H2,1H3,(H,21,25)/t13-,14+,16?,17?
InChIKeyGPPMOBQTACQRTA-CBHXASLJSA-N
XLogP1.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide
CID 134702857
4-bromo-N-[3-[methyl(piperidin-4-yl)amino]-3-oxopropyl]benzamide
CID 119443848
4-fluoro-N-[(3-hydroxycyclobutyl)methyl]benzamide
CID 66006045
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
4-chloro-N-[4-[methyl(pyrrolidin-3-yl)amino]-4-oxobutyl]benzamide;hydrochloride
CID 119552421
ethyl 4-[(4-fluorobenzoyl)amino]-2-methylidenebutanoate
CID 177290717
4-fluoro-N-[4-(4-hydroxypiperidin-1-yl)-4-oxobutyl]benzamide
CID 110903684
2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid
CID 119209675
N-[3-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]-4-fluorobenzamide
CID 56887303
4-fluoro-N-(2-fluoroethyl)benzamide
CID 130478179
N-[3-(tert-butylamino)-3-oxopropyl]-4-fluorobenzamide
CID 47365751

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide (CID 134704994) is N-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide is CN(C(=O)CCNC(=O)c1ccc(F)cc1)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of N-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide?
The InChIKey is GPPMOBQTACQRTA-CBHXASLJSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-22(16-8-13-10-17(23)11-14(13)9-16)18(24)6-7-21-19(25)12-2-4-15(20)5-3-12/h2-5,13-14,16-17,23H,6-11H2,1H3,(H,21,25)/t13-,14+,16?,17?.
What are the key properties of N-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide?
N-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide has a molecular weight of 348.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide is sourced from PubChem (CID 134704994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).