[3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate

C29H30F2N4O2 — CID 59316579

IUPAC[3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cnc(-c2cccc(-c3cc(F)c(CNCCc4ccccc4)c(F)c3)c2)n1
InChIInChI=1S/C29H30F2N4O2/c1-29(2,3)28(36)37-19-35-18-33-27(34-35)22-11-7-10-21(14-22)23-15-25(30)24(26(31)16-23)17-32-13-12-20-8-5-4-6-9-20/h4-11,14-16,18,32H,12-13,17,19H2,1-3H3
InChIKeyVPMGUJMBZAJOTP-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.77
Rot. Bonds9

About [3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate

[3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 59316579) has the molecular formula C29H30F2N4O2 and a molecular weight of 504.58 g/mol. Its IUPAC name is [3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID59316579
Molecular FormulaC29H30F2N4O2
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name[3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cnc(-c2cccc(-c3cc(F)c(CNCCc4ccccc4)c(F)c3)c2)n1
InChIInChI=1S/C29H30F2N4O2/c1-29(2,3)28(36)37-19-35-18-33-27(34-35)22-11-7-10-21(14-22)23-15-25(30)24(26(31)16-23)17-32-13-12-20-8-5-4-6-9-20/h4-11,14-16,18,32H,12-13,17,19H2,1-3H3
InChIKeyVPMGUJMBZAJOTP-UHFFFAOYSA-N
XLogP5.77
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 58276572
[3-[3-(3-fluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 58276604
4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid
CID 67160519
N-[2-(3,5-difluorophenyl)ethyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
CID 122133875
3-[4-[2-(benzylamino)ethyl]phenyl]benzamide
CID 58276622
2,2-dimethyl-3-(2-phenylethylamino)propanamide
CID 103617251
1-ethyl-3-(3-ethylphenyl)-1,2,4-triazole
CID 70871357
2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 67160707
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
[5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate
CID 18973790
N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 44534796
3-(2-phenylethylamino)benzoic acid
CID 43139401

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 59316579) is [3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cnc(-c2cccc(-c3cc(F)c(CNCCc4ccccc4)c(F)c3)c2)n1.
What is the InChIKey of [3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VPMGUJMBZAJOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O2/c1-29(2,3)28(36)37-19-35-18-33-27(34-35)22-11-7-10-21(14-22)23-15-25(30)24(26(31)16-23)17-32-13-12-20-8-5-4-6-9-20/h4-11,14-16,18,32H,12-13,17,19H2,1-3H3.
What are the key properties of [3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
[3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 504.58 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59316579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).