(5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide

C24H31BFNO3 — CID 138980771

IUPAC(5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
SMILESCC1(C)OB([C@@H](CCCC(=O)NCc2ccccc2)c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C24H31BFNO3/c1-23(2)24(3,4)30-25(29-23)21(19-13-15-20(26)16-14-19)11-8-12-22(28)27-17-18-9-6-5-7-10-18/h5-7,9-10,13-16,21H,8,11-12,17H2,1-4H3,(H,27,28)/t21-/m0/s1
InChIKeyDGNIJZZWWDYHJY-NRFANRHFSA-N
MW411.33 g/mol
LogP5.03
Rot. Bonds8

About (5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide

(5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide (PubChem CID 138980771) has the molecular formula C24H31BFNO3 and a molecular weight of 411.33 g/mol. Its IUPAC name is (5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide.

Molecular Properties

Compound Name(5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
PubChem CID138980771
Molecular FormulaC24H31BFNO3
Molecular Weight411.33 g/mol
Exact Mass411.24
IUPAC Name(5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
SMILESCC1(C)OB([C@@H](CCCC(=O)NCc2ccccc2)c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C24H31BFNO3/c1-23(2)24(3,4)30-25(29-23)21(19-13-15-20(26)16-14-19)11-8-12-22(28)27-17-18-9-6-5-7-10-18/h5-7,9-10,13-16,21H,8,11-12,17H2,1-4H3,(H,27,28)/t21-/m0/s1
InChIKeyDGNIJZZWWDYHJY-NRFANRHFSA-N
XLogP5.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-3-phenylpropanamide
CID 2287814
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CID 2890018
N-[2-(4-fluorophenyl)ethyl]-3-phenylbutanamide
CID 2914347
N-(4-fluorobenzyl)-2-phenylacetamide
CID 881070
2-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4878219
[1,1'-Biphenyl]-4-acetamide, N-[(3-fluorophenyl)methyl]-
CID 11702481
N-[(2-fluorophenyl)methyl]-2,2-diphenylacetamide
CID 597819
N-(4-Isopropylbenzyl)-3-phenylpropanamide
CID 563207
3-Phenyl-N-(1-phenylethyl)propanimidic acid
CID 64880
3-cyclohexyl-N-(4-fluorobenzyl)propanamide
CID 803650
N-(4-fluorobenzyl)-2-(4-methylphenyl)acetamide
CID 894790

Frequently Asked Questions

What is the IUPAC name of (5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide?
The IUPAC name of (5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide (CID 138980771) is (5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide.
What is the SMILES notation for (5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide?
The canonical SMILES for (5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide is CC1(C)OB([C@@H](CCCC(=O)NCc2ccccc2)c2ccc(F)cc2)OC1(C)C.
What is the InChIKey of (5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide?
The InChIKey is DGNIJZZWWDYHJY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31BFNO3/c1-23(2)24(3,4)30-25(29-23)21(19-13-15-20(26)16-14-19)11-8-12-22(28)27-17-18-9-6-5-7-10-18/h5-7,9-10,13-16,21H,8,11-12,17H2,1-4H3,(H,27,28)/t21-/m0/s1.
What are the key properties of (5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide?
(5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide has a molecular weight of 411.33 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide is sourced from PubChem (CID 138980771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).