2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide

C30H26BrFN2O4 — CID 67009157

IUPAC2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
SMILESO=C(Cc1cccc(Br)c1)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C30H26BrFN2O4/c31-23-8-4-7-22(17-23)18-29(35)34-28(20-37-19-21-5-2-1-3-6-21)30(36)33-25-11-15-27(16-12-25)38-26-13-9-24(32)10-14-26/h1-17,28H,18-20H2,(H,33,36)(H,34,35)
InChIKeyWZFLORATQSBLKP-UHFFFAOYSA-N
MW577.45 g/mol
LogP6.26
Rot. Bonds11

About 2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide

2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide (PubChem CID 67009157) has the molecular formula C30H26BrFN2O4 and a molecular weight of 577.45 g/mol. Its IUPAC name is 2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
PubChem CID67009157
Molecular FormulaC30H26BrFN2O4
Molecular Weight577.45 g/mol
Exact Mass576.11
IUPAC Name2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
SMILESO=C(Cc1cccc(Br)c1)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C30H26BrFN2O4/c31-23-8-4-7-22(17-23)18-29(35)34-28(20-37-19-21-5-2-1-3-6-21)30(36)33-25-11-15-27(16-12-25)38-26-13-9-24(32)10-14-26/h1-17,28H,18-20H2,(H,33,36)(H,34,35)
InChIKeyWZFLORATQSBLKP-UHFFFAOYSA-N
XLogP6.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.45
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009522
2-[[2-(3-chlorophenyl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009628
(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide
CID 67010172
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
[(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium
CID 143979254
(2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009152
N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide
CID 67009799
2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 70641256
[2-oxo-2-[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl] acetate
CID 70641269

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
The IUPAC name of 2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide (CID 67009157) is 2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide.
What is the SMILES notation for 2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
The canonical SMILES for 2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide is O=C(Cc1cccc(Br)c1)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
The InChIKey is WZFLORATQSBLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrFN2O4/c31-23-8-4-7-22(17-23)18-29(35)34-28(20-37-19-21-5-2-1-3-6-21)30(36)33-25-11-15-27(16-12-25)38-26-13-9-24(32)10-14-26/h1-17,28H,18-20H2,(H,33,36)(H,34,35).
What are the key properties of 2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide has a molecular weight of 577.45 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide is sourced from PubChem (CID 67009157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).