2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide

C32H30FN3O4 — CID 67009522

IUPAC2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
SMILESO=C(CN1Cc2ccccc2C1)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C32H30FN3O4/c33-26-10-14-28(15-11-26)40-29-16-12-27(13-17-29)34-32(38)30(22-39-21-23-6-2-1-3-7-23)35-31(37)20-36-18-24-8-4-5-9-25(24)19-36/h1-17,30H,18-22H2,(H,34,38)(H,35,37)
InChIKeyMMJYIWGRTUWTAK-UHFFFAOYSA-N
MW539.61 g/mol
LogP5.27
Rot. Bonds11

About 2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide

2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide (PubChem CID 67009522) has the molecular formula C32H30FN3O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
PubChem CID67009522
Molecular FormulaC32H30FN3O4
Molecular Weight539.61 g/mol
Exact Mass539.22
IUPAC Name2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
SMILESO=C(CN1Cc2ccccc2C1)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C32H30FN3O4/c33-26-10-14-28(15-11-26)40-29-16-12-27(13-17-29)34-32(38)30(22-39-21-23-6-2-1-3-7-23)35-31(37)20-36-18-24-8-4-5-9-25(24)19-36/h1-17,30H,18-22H2,(H,34,38)(H,35,37)
InChIKeyMMJYIWGRTUWTAK-UHFFFAOYSA-N
XLogP5.27
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[(2-chloroacetyl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010267
N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide
CID 67009799
2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009157
(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide
CID 67010172
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 67010683
(2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 174636605
[(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium
CID 143979254
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide
CID 67010133
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(4-fluorophenoxy)anilino]-5-oxo-4-(phenylmethoxymethyl)pent-2-en-2-olate
CID 90731398
2-[[2-(3-chlorophenyl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009628

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
The IUPAC name of 2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide (CID 67009522) is 2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide.
What is the SMILES notation for 2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
The canonical SMILES for 2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide is O=C(CN1Cc2ccccc2C1)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
The InChIKey is MMJYIWGRTUWTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O4/c33-26-10-14-28(15-11-26)40-29-16-12-27(13-17-29)34-32(38)30(22-39-21-23-6-2-1-3-7-23)35-31(37)20-36-18-24-8-4-5-9-25(24)19-36/h1-17,30H,18-22H2,(H,34,38)(H,35,37).
What are the key properties of 2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide has a molecular weight of 539.61 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide is sourced from PubChem (CID 67009522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).