(2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C24H31FN2O2 — CID 100565173

IUPAC(2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C24H31FN2O2/c1-5-6-11-26-24(29)19(4)27(16-21-9-7-8-10-22(21)25)23(28)15-20-13-17(2)12-18(3)14-20/h7-10,12-14,19H,5-6,11,15-16H2,1-4H3,(H,26,29)/t19-/m0/s1
InChIKeyZIAQRUCXTJRRRX-IBGZPJMESA-N
MW398.52 g/mol
LogP4.32
Rot. Bonds9

About (2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

(2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 100565173) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID100565173
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name(2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C24H31FN2O2/c1-5-6-11-26-24(29)19(4)27(16-21-9-7-8-10-22(21)25)23(28)15-20-13-17(2)12-18(3)14-20/h7-10,12-14,19H,5-6,11,15-16H2,1-4H3,(H,26,29)/t19-/m0/s1
InChIKeyZIAQRUCXTJRRRX-IBGZPJMESA-N
XLogP4.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]propanamide
CID 100563738
(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100724966
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151676
(2R)-N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562688
N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]propanamide
CID 132708127
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133257302
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100562497
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 133151739
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide
CID 133257632
N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-(2-phenylethyl)amino]propanamide
CID 132704484
N-butyl-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132703784
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
CID 132706192

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 100565173) is (2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of (2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is ZIAQRUCXTJRRRX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-5-6-11-26-24(29)19(4)27(16-21-9-7-8-10-22(21)25)23(28)15-20-13-17(2)12-18(3)14-20/h7-10,12-14,19H,5-6,11,15-16H2,1-4H3,(H,26,29)/t19-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
(2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 398.52 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100565173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).