3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide

C23H31FN4O5 — CID 145463507

IUPAC3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide
SMILESC/C(=C/NC1CC[C@@H](CO)O1)C(=O)N(O)CCCCCCNC(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C23H31FN4O5/c1-16(14-27-21-9-7-19(15-29)33-21)23(31)28(32)11-5-3-2-4-10-26-22(30)17-6-8-20(24)18(12-17)13-25/h6,8,12,14,19,21,27,29,32H,2-5,7,9-11,15H2,1H3,(H,26,30)/b16-14-/t19-,21?/m0/s1
InChIKeyKRLNFRDLNBWJIA-MQYNSHASSA-N
MW462.52 g/mol
LogP2.20
Rot. Bonds12

About 3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide

3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide (PubChem CID 145463507) has the molecular formula C23H31FN4O5 and a molecular weight of 462.52 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide
PubChem CID145463507
Molecular FormulaC23H31FN4O5
Molecular Weight462.52 g/mol
Exact Mass462.23
IUPAC Name3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide
SMILESC/C(=C/NC1CC[C@@H](CO)O1)C(=O)N(O)CCCCCCNC(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C23H31FN4O5/c1-16(14-27-21-9-7-19(15-29)33-21)23(31)28(32)11-5-3-2-4-10-26-22(30)17-6-8-20(24)18(12-17)13-25/h6,8,12,14,19,21,27,29,32H,2-5,7,9-11,15H2,1H3,(H,26,30)/b16-14-/t19-,21?/m0/s1
InChIKeyKRLNFRDLNBWJIA-MQYNSHASSA-N
XLogP2.20
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide
CID 143638699
3-cyano-4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide
CID 24985356
3-cyano-4-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide
CID 25177642
N-[5-[cyclohexyl(methyl)amino]pentyl]-3,4-difluorobenzamide
CID 110445656
4-fluoro-N-(5-hydroxypentyl)-3-methylbenzamide
CID 107317159
3-cyano-4-fluorobenzohydrazide
CID 59234832
N-(6-bromohexyl)-3-fluoro-4-methylbenzamide
CID 107847799
N-(4-cyanobutyl)-3,4-difluorobenzamide
CID 63284826
3-cyano-4-(19F)fluoro-N-[3-[[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-3-oxopropyl](19F)benzamide
CID 25177713
N-(3-aminopropyl)-4-fluoro-3-methylbenzamide
CID 63208781
3,4-difluoro-N-heptylbenzamide
CID 91717416
4-cyano-3-fluoro-N-propylbenzamide
CID 91191816

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide?
The IUPAC name of 3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide (CID 145463507) is 3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide?
The canonical SMILES for 3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide is C/C(=C/NC1CC[C@@H](CO)O1)C(=O)N(O)CCCCCCNC(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide?
The InChIKey is KRLNFRDLNBWJIA-MQYNSHASSA-N. The full InChI is InChI=1S/C23H31FN4O5/c1-16(14-27-21-9-7-19(15-29)33-21)23(31)28(32)11-5-3-2-4-10-26-22(30)17-6-8-20(24)18(12-17)13-25/h6,8,12,14,19,21,27,29,32H,2-5,7,9-11,15H2,1H3,(H,26,30)/b16-14-/t19-,21?/m0/s1.
What are the key properties of 3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide?
3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide has a molecular weight of 462.52 g/mol, XLogP of 2.20, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-[6-[hydroxy-[(Z)-3-[[(5S)-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methylprop-2-enoyl]amino]hexyl]benzamide is sourced from PubChem (CID 145463507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).