[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate

C32H32F2N2O3 — CID 69321151

IUPAC[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate
SMILESCCc1cccc(CNCC(OC(=O)c2cccc(Oc3ccccc3)c2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C32H32F2N2O3/c1-2-22-8-6-9-23(14-22)20-36-21-31(30(35)17-24-15-26(33)19-27(34)16-24)39-32(37)25-10-7-13-29(18-25)38-28-11-4-3-5-12-28/h3-16,18-19,30-31,36H,2,17,20-21,35H2,1H3
InChIKeyUYHHSNFTRMGLGO-UHFFFAOYSA-N
MW530.62 g/mol
LogP6.20
Rot. Bonds12

About [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate (PubChem CID 69321151) has the molecular formula C32H32F2N2O3 and a molecular weight of 530.62 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate.

Molecular Properties

Compound Name[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate
PubChem CID69321151
Molecular FormulaC32H32F2N2O3
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Name[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate
SMILESCCc1cccc(CNCC(OC(=O)c2cccc(Oc3ccccc3)c2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C32H32F2N2O3/c1-2-22-8-6-9-23(14-22)20-36-21-31(30(35)17-24-15-26(33)19-27(34)16-24)39-32(37)25-10-7-13-29(18-25)38-28-11-4-3-5-12-28/h3-16,18-19,30-31,36H,2,17,20-21,35H2,1H3
InChIKeyUYHHSNFTRMGLGO-UHFFFAOYSA-N
XLogP6.20
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate
CID 69321700
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate
CID 154066627
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate
CID 69495778
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate
CID 69323634
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate
CID 69320622
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322961
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322963
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate
CID 69320561
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 69320709
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dibutylcarbamoyl)-5-methylbenzoate
CID 69323734
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(azepane-1-carbonyl)-5-methylbenzoate
CID 69323095
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate
CID 69321822

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate?
The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate (CID 69321151) is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate.
What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate?
The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate is CCc1cccc(CNCC(OC(=O)c2cccc(Oc3ccccc3)c2)C(N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate?
The InChIKey is UYHHSNFTRMGLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N2O3/c1-2-22-8-6-9-23(14-22)20-36-21-31(30(35)17-24-15-26(33)19-27(34)16-24)39-32(37)25-10-7-13-29(18-25)38-28-11-4-3-5-12-28/h3-16,18-19,30-31,36H,2,17,20-21,35H2,1H3.
What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate?
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate has a molecular weight of 530.62 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate is sourced from PubChem (CID 69321151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).