(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide

C27H25FN4O4 — CID 67010172

IUPAC(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide
SMILESO=C(Cn1ccnc1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN4O4/c28-21-6-10-23(11-7-21)36-24-12-8-22(9-13-24)30-27(34)25(18-35-17-20-4-2-1-3-5-20)31-26(33)16-32-15-14-29-19-32/h1-15,19,25H,16-18H2,(H,30,34)(H,31,33)/t25-/m0/s1
InChIKeyALRGIAAOFXAVDS-VWLOTQADSA-N
MW488.52 g/mol
LogP4.15
Rot. Bonds11

About (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide

(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide (PubChem CID 67010172) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide
PubChem CID67010172
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide
SMILESO=C(Cn1ccnc1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN4O4/c28-21-6-10-23(11-7-21)36-24-12-8-22(9-13-24)30-27(34)25(18-35-17-20-4-2-1-3-5-20)31-26(33)16-32-15-14-29-19-32/h1-15,19,25H,16-18H2,(H,30,34)(H,31,33)/t25-/m0/s1
InChIKeyALRGIAAOFXAVDS-VWLOTQADSA-N
XLogP4.15
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 67010683
2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009522
2-[(2-chloroacetyl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010267
2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009157
N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-thiomorpholin-4-ylacetyl)amino]propanamide
CID 67010436
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide
CID 67010133
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
CID 67009523
N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide
CID 67009447
N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide
CID 67009799
[(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium
CID 143979254
2-[[2-(3-chlorophenyl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009628
(3S)-3-hydroxy-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-3-phenylpropanamide
CID 90323705

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide?
The IUPAC name of (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide (CID 67010172) is (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide.
What is the SMILES notation for (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide?
The canonical SMILES for (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide is O=C(Cn1ccnc1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide?
The InChIKey is ALRGIAAOFXAVDS-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25FN4O4/c28-21-6-10-23(11-7-21)36-24-12-8-22(9-13-24)30-27(34)25(18-35-17-20-4-2-1-3-5-20)31-26(33)16-32-15-14-29-19-32/h1-15,19,25H,16-18H2,(H,30,34)(H,31,33)/t25-/m0/s1.
What are the key properties of (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide?
(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide has a molecular weight of 488.52 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide is sourced from PubChem (CID 67010172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).