[1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile

C27H29BF3N3O4 — CID 142595889

IUPAC[1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile
SMILESCCc1cccc(CCOC(=O)NC(Cc2ccccc2)B(O)O)c1.N#CCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H24BNO4.C8H5F3N2/c1-2-15-9-6-10-17(13-15)11-12-25-19(22)21-18(20(23)24)14-16-7-4-3-5-8-16;9-8(10,11)6-1-2-7(3-4-12)13-5-6/h3-10,13,18,23-24H,2,11-12,14H2,1H3,(H,21,22);1-2,5H,3H2
InChIKeyGLCDYPFQJQOSTP-UHFFFAOYSA-N
MW527.35 g/mol
LogP4.31
Rot. Bonds9

About [1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile

[1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile (PubChem CID 142595889) has the molecular formula C27H29BF3N3O4 and a molecular weight of 527.35 g/mol. Its IUPAC name is [1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name[1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile
PubChem CID142595889
Molecular FormulaC27H29BF3N3O4
Molecular Weight527.35 g/mol
Exact Mass527.22
IUPAC Name[1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile
SMILESCCc1cccc(CCOC(=O)NC(Cc2ccccc2)B(O)O)c1.N#CCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H24BNO4.C8H5F3N2/c1-2-15-9-6-10-17(13-15)11-12-25-19(22)21-18(20(23)24)14-16-7-4-3-5-8-16;9-8(10,11)6-1-2-7(3-4-12)13-5-6/h3-10,13,18,23-24H,2,11-12,14H2,1H3,(H,21,22);1-2,5H,3H2
InChIKeyGLCDYPFQJQOSTP-UHFFFAOYSA-N
XLogP4.31
TPSA115.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.35
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(Difluoromethyl)benzyl (4-((6-methylpyridin-3-yl)methyl)phenyl)carbamate
CID 171824740
ethyl N-[1-(5-cyanopyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
CID 58921581
benzyl N-[(S)-pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 71164802
tert-butyl N-[2-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71184983
tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71204533
benzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 78018702
tert-butyl N-[1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 78035798
[1-Methyl-4-(4-trifluoromethyl-pyridin-2-yl)-butyl]-carbamic acid benzyl ester
CID 86722068
benzyl N-[(2R)-5-[4-(trifluoromethyl)-2-pyridinyl]pentan-2-yl]carbamate
CID 90210590
benzyl N-[(2S)-5-[4-(trifluoromethyl)-2-pyridinyl]pentan-2-yl]carbamate
CID 90210593
(1S,7aR,11aR)-9,9-difluoro-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,2,5,6,7,7a,8,10,11,11a-decahydrobenzo[f][1,3]oxazonin-4-one
CID 117907758
2-[4-(2-fluorophenyl)phenyl]ethyl N-(6-methyl-3-pyridinyl)carbamate
CID 138722020

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The IUPAC name of [1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile (CID 142595889) is [1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile.
What is the SMILES notation for [1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The canonical SMILES for [1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile is CCc1cccc(CCOC(=O)NC(Cc2ccccc2)B(O)O)c1.N#CCc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The InChIKey is GLCDYPFQJQOSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BNO4.C8H5F3N2/c1-2-15-9-6-10-17(13-15)11-12-25-19(22)21-18(20(23)24)14-16-7-4-3-5-8-16;9-8(10,11)6-1-2-7(3-4-12)13-5-6/h3-10,13,18,23-24H,2,11-12,14H2,1H3,(H,21,22);1-2,5H,3H2.
What are the key properties of [1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
[1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile has a molecular weight of 527.35 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 142595889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).