(2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide

C28H30N4O — CID 169109374

IUPAC(2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide
SMILESCCCc1ccc(-c2ccc([C@@H](Cn3ccnn3)C(=O)N[C@H](C)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H30N4O/c1-3-7-22-10-12-24(13-11-22)25-14-16-26(17-15-25)27(20-32-19-18-29-31-32)28(33)30-21(2)23-8-5-4-6-9-23/h4-6,8-19,21,27H,3,7,20H2,1-2H3,(H,30,33)/t21-,27-/m1/s1
InChIKeyQVJBSJPWPGTTHD-JIPXPUAJSA-N
MW438.58 g/mol
LogP5.56
Rot. Bonds9

About (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide

(2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide (PubChem CID 169109374) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide
PubChem CID169109374
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name(2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide
SMILESCCCc1ccc(-c2ccc([C@@H](Cn3ccnn3)C(=O)N[C@H](C)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H30N4O/c1-3-7-22-10-12-24(13-11-22)25-14-16-26(17-15-25)27(20-32-19-18-29-31-32)28(33)30-21(2)23-8-5-4-6-9-23/h4-6,8-19,21,27H,3,7,20H2,1-2H3,(H,30,33)/t21-,27-/m1/s1
InChIKeyQVJBSJPWPGTTHD-JIPXPUAJSA-N
XLogP5.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-phenylbutanamide
CID 35061240
1-[2-hydroxy-3-(triazol-1-yl)propyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 155951612
1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea
CID 169109446
2-methyl-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 43011131
1-[2-oxo-2-[1-(4-propylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
CID 19502144
4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride
CID 66678961
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
N-methyl-1-[4-(4-propylphenyl)phenyl]ethanamine
CID 55198846
3-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-phenylpropanamide
CID 81347787
(2S)-3-amino-N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2-phenylpropanamide
CID 124683704
2,2-dichloro-N-(1-phenylethyl)acetamide
CID 2841890
2-[1-(4-propylphenyl)ethylamino]propanoic acid
CID 54959765

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide (CID 169109374) is (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide is CCCc1ccc(-c2ccc([C@@H](Cn3ccnn3)C(=O)N[C@H](C)c3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide?
The InChIKey is QVJBSJPWPGTTHD-JIPXPUAJSA-N. The full InChI is InChI=1S/C28H30N4O/c1-3-7-22-10-12-24(13-11-22)25-14-16-26(17-15-25)27(20-32-19-18-29-31-32)28(33)30-21(2)23-8-5-4-6-9-23/h4-6,8-19,21,27H,3,7,20H2,1-2H3,(H,30,33)/t21-,27-/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide?
(2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide has a molecular weight of 438.58 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide is sourced from PubChem (CID 169109374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).