N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide

C31H37FN2O3 — CID 133234091

IUPACN-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C31H37FN2O3/c1-5-23(4)33-31(36)29(19-24-11-7-6-8-12-24)34(20-26-13-9-10-14-28(26)32)30(35)21-37-27-17-15-25(16-18-27)22(2)3/h6-18,22-23,29H,5,19-21H2,1-4H3,(H,33,36)
InChIKeyUWZGFGBYZXASNH-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.88
Rot. Bonds12

About N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133234091) has the molecular formula C31H37FN2O3 and a molecular weight of 504.65 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID133234091
Molecular FormulaC31H37FN2O3
Molecular Weight504.65 g/mol
Exact Mass504.28
IUPAC NameN-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C31H37FN2O3/c1-5-23(4)33-31(36)29(19-24-11-7-6-8-12-24)34(20-26-13-9-10-14-28(26)32)30(35)21-37-27-17-15-25(16-18-27)22(2)3/h6-18,22-23,29H,5,19-21H2,1-4H3,(H,33,36)
InChIKeyUWZGFGBYZXASNH-UHFFFAOYSA-N
XLogP5.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[(2-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133233830
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133234077
2-[[2-(4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262338
N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227072
N-butan-2-yl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133233836
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133153624
(2R)-2-[[2-(4-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512010
2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262340
(2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100511520
2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133221045
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125109209
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-butan-2-ylbutanamide
CID 132705479

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 133234091) is N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1.
What is the InChIKey of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is UWZGFGBYZXASNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O3/c1-5-23(4)33-31(36)29(19-24-11-7-6-8-12-24)34(20-26-13-9-10-14-28(26)32)30(35)21-37-27-17-15-25(16-18-27)22(2)3/h6-18,22-23,29H,5,19-21H2,1-4H3,(H,33,36).
What are the key properties of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 504.65 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133234091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).