N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide

C21H21FN4O2 — CID 165122061

IUPACN-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
SMILESN#CN1CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN4O2/c22-17-8-6-16(7-9-17)20(27)25-19(12-15-4-2-1-3-5-15)21(28)24-18-10-11-26(13-18)14-23/h1-9,18-19H,10-13H2,(H,24,28)(H,25,27)/t18-,19-/m0/s1
InChIKeyGIIXDKXYEWHADV-OALUTQOASA-N
MW380.42 g/mol
LogP1.84
Rot. Bonds6

About N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide (PubChem CID 165122061) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
PubChem CID165122061
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC NameN-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
SMILESN#CN1CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN4O2/c22-17-8-6-16(7-9-17)20(27)25-19(12-15-4-2-1-3-5-15)21(28)24-18-10-11-26(13-18)14-23/h1-9,18-19H,10-13H2,(H,24,28)(H,25,27)/t18-,19-/m0/s1
InChIKeyGIIXDKXYEWHADV-OALUTQOASA-N
XLogP1.84
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
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CID 71902056
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
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CID 78810004
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
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 156695006
N-[(2R)-1-[(1-benzoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 51728586
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide (CID 165122061) is N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide is N#CN1CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
The InChIKey is GIIXDKXYEWHADV-OALUTQOASA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-17-8-6-16(7-9-17)20(27)25-19(12-15-4-2-1-3-5-15)21(28)24-18-10-11-26(13-18)14-23/h1-9,18-19H,10-13H2,(H,24,28)(H,25,27)/t18-,19-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide has a molecular weight of 380.42 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 165122061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).