N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide

C31H37FN2O3 — CID 133263150

IUPACN-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H37FN2O3/c1-21-16-22(2)23(3)28(17-21)37-20-29(35)34(19-25-14-10-11-15-26(25)32)27(30(36)33-31(4,5)6)18-24-12-8-7-9-13-24/h7-17,27H,18-20H2,1-6H3,(H,33,36)
InChIKeyFSCWQUORVDKGBV-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.68
Rot. Bonds9

About N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133263150) has the molecular formula C31H37FN2O3 and a molecular weight of 504.65 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID133263150
Molecular FormulaC31H37FN2O3
Molecular Weight504.65 g/mol
Exact Mass504.28
IUPAC NameN-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H37FN2O3/c1-21-16-22(2)23(3)28(17-21)37-20-29(35)34(19-25-14-10-11-15-26(25)32)27(30(36)33-31(4,5)6)18-24-12-8-7-9-13-24/h7-17,27H,18-20H2,1-6H3,(H,33,36)
InChIKeyFSCWQUORVDKGBV-UHFFFAOYSA-N
XLogP5.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 132616228
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133262896
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133262817
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100610389
N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133263229
N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133146995
N-ethyl-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 132615756
N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147664
(2S)-2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740777
(2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516282
N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248727
(2S)-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100723507

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 133263150) is N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide is Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is FSCWQUORVDKGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O3/c1-21-16-22(2)23(3)28(17-21)37-20-29(35)34(19-25-14-10-11-15-26(25)32)27(30(36)33-31(4,5)6)18-24-12-8-7-9-13-24/h7-17,27H,18-20H2,1-6H3,(H,33,36).
What are the key properties of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 504.65 g/mol, XLogP of 5.68, 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-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133263150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).