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

C28H28FN5O4 — CID 174636588

IUPACN-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
SMILESNCc1cc(Oc2ccc(F)cc2)ccc1NC(=O)C(COCc1ccccc1)NC(=O)Cc1cnc[nH]1
InChIInChI=1S/C28H28FN5O4/c29-21-6-8-23(9-7-21)38-24-10-11-25(20(12-24)14-30)34-28(36)26(17-37-16-19-4-2-1-3-5-19)33-27(35)13-22-15-31-18-32-22/h1-12,15,18,26H,13-14,16-17,30H2,(H,31,32)(H,33,35)(H,34,36)
InChIKeyWVDMLGQOHCZVDP-UHFFFAOYSA-N
MW517.56 g/mol
LogP3.68
Rot. Bonds12

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

N-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide (PubChem CID 174636588) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is N-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
PubChem CID174636588
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC NameN-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
SMILESNCc1cc(Oc2ccc(F)cc2)ccc1NC(=O)C(COCc1ccccc1)NC(=O)Cc1cnc[nH]1
InChIInChI=1S/C28H28FN5O4/c29-21-6-8-23(9-7-21)38-24-10-11-25(20(12-24)14-30)34-28(36)26(17-37-16-19-4-2-1-3-5-19)33-27(35)13-22-15-31-18-32-22/h1-12,15,18,26H,13-14,16-17,30H2,(H,31,32)(H,33,35)(H,34,36)
InChIKeyWVDMLGQOHCZVDP-UHFFFAOYSA-N
XLogP3.68
TPSA131.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 67010623
N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide
CID 67009447
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 58523106
N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide
CID 58522968
N-[1-[6-(4-fluorophenoxy)-1H-benzimidazol-2-yl]-2-phenylmethoxyethyl]-2-(1H-imidazol-5-yl)acetamide
CID 67010241
2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-[4-(1,3-thiazol-2-yloxy)phenyl]propanamide
CID 67010843
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 67010683
N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide
CID 58522903
2-[(2-chloroacetyl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010267
(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide
CID 67010172
2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009157
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide
CID 58523198

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
The IUPAC name of N-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide (CID 174636588) is N-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide.
What is the SMILES notation for N-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
The canonical SMILES for N-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide is NCc1cc(Oc2ccc(F)cc2)ccc1NC(=O)C(COCc1ccccc1)NC(=O)Cc1cnc[nH]1.
What is the InChIKey of N-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
The InChIKey is WVDMLGQOHCZVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c29-21-6-8-23(9-7-21)38-24-10-11-25(20(12-24)14-30)34-28(36)26(17-37-16-19-4-2-1-3-5-19)33-27(35)13-22-15-31-18-32-22/h1-12,15,18,26H,13-14,16-17,30H2,(H,31,32)(H,33,35)(H,34,36).
What are the key properties of N-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
N-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide has a molecular weight of 517.56 g/mol, XLogP of 3.68, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide is sourced from PubChem (CID 174636588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).