N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide

C29H30FN5O4 — CID 67009447

IUPACN-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide
SMILESO=C(CNCCc1cnc[nH]1)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H30FN5O4/c30-22-6-10-25(11-7-22)39-26-12-8-23(9-13-26)34-29(37)27(19-38-18-21-4-2-1-3-5-21)35-28(36)17-31-15-14-24-16-32-20-33-24/h1-13,16,20,27,31H,14-15,17-19H2,(H,32,33)(H,34,37)(H,35,36)
InChIKeyBVEXKQFSBFYUTG-UHFFFAOYSA-N
MW531.59 g/mol
LogP3.81
Rot. Bonds14

About N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide

N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide (PubChem CID 67009447) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide
PubChem CID67009447
Molecular FormulaC29H30FN5O4
Molecular Weight531.59 g/mol
Exact Mass531.23
IUPAC NameN-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide
SMILESO=C(CNCCc1cnc[nH]1)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H30FN5O4/c30-22-6-10-25(11-7-22)39-26-12-8-23(9-13-26)34-29(37)27(19-38-18-21-4-2-1-3-5-21)35-28(36)17-31-15-14-24-16-32-20-33-24/h1-13,16,20,27,31H,14-15,17-19H2,(H,32,33)(H,34,37)(H,35,36)
InChIKeyBVEXKQFSBFYUTG-UHFFFAOYSA-N
XLogP3.81
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloroacetyl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010267
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 67010683
N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 67010623
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 58523106
(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide
CID 67010172
N-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 174636588
2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-[4-(1,3-thiazol-2-yloxy)phenyl]propanamide
CID 67010843
2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009522
2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009157
[(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium
CID 143979254
N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-thiomorpholin-4-ylacetyl)amino]propanamide
CID 67010436
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
CID 67009523

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide?
The IUPAC name of N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide (CID 67009447) is N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide.
What is the SMILES notation for N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide?
The canonical SMILES for N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide is O=C(CNCCc1cnc[nH]1)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide?
The InChIKey is BVEXKQFSBFYUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4/c30-22-6-10-25(11-7-22)39-26-12-8-23(9-13-26)34-29(37)27(19-38-18-21-4-2-1-3-5-21)35-28(36)17-31-15-14-24-16-32-20-33-24/h1-13,16,20,27,31H,14-15,17-19H2,(H,32,33)(H,34,37)(H,35,36).
What are the key properties of N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide?
N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide has a molecular weight of 531.59 g/mol, XLogP of 3.81, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide is sourced from PubChem (CID 67009447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).