N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide

C32H29FN2O4 — CID 133215162

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C32H29FN2O4/c33-27-14-11-25(12-15-27)21-35(31(36)19-24-9-5-2-6-10-24)28(17-23-7-3-1-4-8-23)32(37)34-20-26-13-16-29-30(18-26)39-22-38-29/h1-16,18,28H,17,19-22H2,(H,34,37)
InChIKeyOLFHJSAKKIYRRF-UHFFFAOYSA-N
MW524.59 g/mol
LogP5.05
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide (PubChem CID 133215162) has the molecular formula C32H29FN2O4 and a molecular weight of 524.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
PubChem CID133215162
Molecular FormulaC32H29FN2O4
Molecular Weight524.59 g/mol
Exact Mass524.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C32H29FN2O4/c33-27-14-11-25(12-15-27)21-35(31(36)19-24-9-5-2-6-10-24)28(17-23-7-3-1-4-8-23)32(37)34-20-26-13-16-29-30(18-26)39-22-38-29/h1-16,18,28H,17,19-22H2,(H,34,37)
InChIKeyOLFHJSAKKIYRRF-UHFFFAOYSA-N
XLogP5.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133236152
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 133214553
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133215150
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 133214579
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133213991
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518026
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide
CID 133238187
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883
(2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512500
N-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133215163
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 133213185
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214684

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide (CID 133215162) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide is O=C(NCc1ccc2c(c1)OCO2)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
The InChIKey is OLFHJSAKKIYRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN2O4/c33-27-14-11-25(12-15-27)21-35(31(36)19-24-9-5-2-6-10-24)28(17-23-7-3-1-4-8-23)32(37)34-20-26-13-16-29-30(18-26)39-22-38-29/h1-16,18,28H,17,19-22H2,(H,34,37).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide has a molecular weight of 524.59 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 133215162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).