N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

C32H39FN2O3 — CID 133192747

IUPACN-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C32H39FN2O3/c1-31(2,3)26-14-10-11-15-28(26)38-22-29(36)35(21-24-16-18-25(33)19-17-24)27(30(37)34-32(4,5)6)20-23-12-8-7-9-13-23/h7-19,27H,20-22H2,1-6H3,(H,34,37)
InChIKeyMZRMQQIZUZHAII-UHFFFAOYSA-N
MW518.67 g/mol
LogP6.06
Rot. Bonds9

About N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133192747) has the molecular formula C32H39FN2O3 and a molecular weight of 518.67 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133192747
Molecular FormulaC32H39FN2O3
Molecular Weight518.67 g/mol
Exact Mass518.29
IUPAC NameN-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C32H39FN2O3/c1-31(2,3)26-14-10-11-15-28(26)38-22-29(36)35(21-24-16-18-25(33)19-17-24)27(30(37)34-32(4,5)6)20-23-12-8-7-9-13-23/h7-19,27H,20-22H2,1-6H3,(H,34,37)
InChIKeyMZRMQQIZUZHAII-UHFFFAOYSA-N
XLogP6.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619944
N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193844
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100622413
N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132714720
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133263262
2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146729
(2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528494
(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100575908
2-[benzyl-(2-phenoxyacetyl)amino]-N-tert-butyl-3-phenylpropanamide
CID 133146415
N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147664
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132672584
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133262896

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 133192747) is N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is MZRMQQIZUZHAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O3/c1-31(2,3)26-14-10-11-15-28(26)38-22-29(36)35(21-24-16-18-25(33)19-17-24)27(30(37)34-32(4,5)6)20-23-12-8-7-9-13-23/h7-19,27H,20-22H2,1-6H3,(H,34,37).
What are the key properties of N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 518.67 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133192747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).