4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C21H24FN3O2 — CID 165121978

IUPAC4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCN1CC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H24FN3O2/c1-25-12-11-18(14-25)23-21(27)19(13-15-5-3-2-4-6-15)24-20(26)16-7-9-17(22)10-8-16/h2-10,18-19H,11-14H2,1H3,(H,23,27)(H,24,26)/t18-,19+/m1/s1
InChIKeyVYRNLLQWWVVKGU-MOPGFXCFSA-N
MW369.44 g/mol
LogP1.99
Rot. Bonds6

About 4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 165121978) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID165121978
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCN1CC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H24FN3O2/c1-25-12-11-18(14-25)23-21(27)19(13-15-5-3-2-4-6-15)24-20(26)16-7-9-17(22)10-8-16/h2-10,18-19H,11-14H2,1H3,(H,23,27)(H,24,26)/t18-,19+/m1/s1
InChIKeyVYRNLLQWWVVKGU-MOPGFXCFSA-N
XLogP1.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 165122061
N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 71902056
4-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 47368477
N-[1-oxo-3-phenyl-1-[(1-propylpiperidin-4-yl)amino]propan-2-yl]benzamide
CID 78810004
2-[(4-fluorophenyl)sulfonylamino]-N-(1-methylpiperidin-4-yl)-3-phenylpropanamide
CID 132666094
(2R)-2-amino-N-(1-methylpyrrolidin-3-yl)-3-phenylpropanamide
CID 78985707
N-[1-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46540029
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
N-[1-oxo-3-phenyl-1-(piperidin-3-ylamino)propan-2-yl]benzamide;hydrochloride
CID 119424821
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 165121978) is 4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is CN1CC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is VYRNLLQWWVVKGU-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-25-12-11-18(14-25)23-21(27)19(13-15-5-3-2-4-6-15)24-20(26)16-7-9-17(22)10-8-16/h2-10,18-19H,11-14H2,1H3,(H,23,27)(H,24,26)/t18-,19+/m1/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 369.44 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 165121978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).