2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

C27H37FN2O2 — CID 132672138

IUPAC2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H37FN2O2/c1-6-18-29-26(32)24(7-2)30(19-21-10-15-23(28)16-11-21)25(31)17-12-20-8-13-22(14-9-20)27(3,4)5/h8-11,13-16,24H,6-7,12,17-19H2,1-5H3,(H,29,32)
InChIKeyWHRAUNBSPFKIOT-UHFFFAOYSA-N
MW440.60 g/mol
LogP5.39
Rot. Bonds10

About 2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132672138) has the molecular formula C27H37FN2O2 and a molecular weight of 440.60 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID132672138
Molecular FormulaC27H37FN2O2
Molecular Weight440.60 g/mol
Exact Mass440.28
IUPAC Name2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H37FN2O2/c1-6-18-29-26(32)24(7-2)30(19-21-10-15-23(28)16-11-21)25(31)17-12-20-8-13-22(14-9-20)27(3,4)5/h8-11,13-16,24H,6-7,12,17-19H2,1-5H3,(H,29,32)
InChIKeyWHRAUNBSPFKIOT-UHFFFAOYSA-N
XLogP5.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132668005
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621006
2-[(4-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
CID 132668007
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132682869
2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132664191
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100582462
(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100608946
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100572188
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132668352
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132672529
2-[butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132650363
(2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide
CID 100574907

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (CID 132672138) is 2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is WHRAUNBSPFKIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O2/c1-6-18-29-26(32)24(7-2)30(19-21-10-15-23(28)16-11-21)25(31)17-12-20-8-13-22(14-9-20)27(3,4)5/h8-11,13-16,24H,6-7,12,17-19H2,1-5H3,(H,29,32).
What are the key properties of 2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 440.60 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132672138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).