N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide

C33H33FN2O2 — CID 20707909

IUPACN-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide
SMILESC=C(N)c1cccc(CC(CO)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C33H33FN2O2/c1-23(35)29-9-5-8-25(20-29)21-30(22-37)32(19-10-24-6-3-2-4-7-24)36-33(38)28-13-11-26(12-14-28)27-15-17-31(34)18-16-27/h2-9,11-18,20,30,32,37H,1,10,19,21-22,35H2,(H,36,38)
InChIKeyPDSRLVYHITVXSR-UHFFFAOYSA-N
MW508.64 g/mol
LogP6.00
Rot. Bonds11

About N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide

N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide (PubChem CID 20707909) has the molecular formula C33H33FN2O2 and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide
PubChem CID20707909
Molecular FormulaC33H33FN2O2
Molecular Weight508.64 g/mol
Exact Mass508.25
IUPAC NameN-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide
SMILESC=C(N)c1cccc(CC(CO)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C33H33FN2O2/c1-23(35)29-9-5-8-25(20-29)21-30(22-37)32(19-10-24-6-3-2-4-7-24)36-33(38)28-13-11-26(12-14-28)27-15-17-31(34)18-16-27/h2-9,11-18,20,30,32,37H,1,10,19,21-22,35H2,(H,36,38)
InChIKeyPDSRLVYHITVXSR-UHFFFAOYSA-N
XLogP6.00
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide
CID 20707983
actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide
CID 20707918
N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide;N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(2,4-diaminophenyl)benzamide;N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide
CID 91054095
4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide
CID 20707956
N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide
CID 20708240
methyl (2R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate
CID 54166335
methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate
CID 54186636
N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 156695006
3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide
CID 55586482
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
4-fluoro-N-[(2R)-1-oxo-5-phenylpentan-2-yl]benzamide
CID 173354336

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide?
The IUPAC name of N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide (CID 20707909) is N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide.
What is the SMILES notation for N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide?
The canonical SMILES for N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide is C=C(N)c1cccc(CC(CO)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc(F)cc3)cc2)c1.
What is the InChIKey of N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide?
The InChIKey is PDSRLVYHITVXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O2/c1-23(35)29-9-5-8-25(20-29)21-30(22-37)32(19-10-24-6-3-2-4-7-24)36-33(38)28-13-11-26(12-14-28)27-15-17-31(34)18-16-27/h2-9,11-18,20,30,32,37H,1,10,19,21-22,35H2,(H,36,38).
What are the key properties of N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide?
N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide has a molecular weight of 508.64 g/mol, XLogP of 6.00, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide is sourced from PubChem (CID 20707909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).