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

C31H33F2N3O2 — CID 58276572

IUPAC[3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cnc(-c2cccc(-c3cc(F)c(CCCCCc4ccccc4)c(F)c3)c2)n1
InChIInChI=1S/C31H33F2N3O2/c1-31(2,3)30(37)38-21-36-20-34-29(35-36)24-15-10-14-23(17-24)25-18-27(32)26(28(33)19-25)16-9-5-8-13-22-11-6-4-7-12-22/h4,6-7,10-12,14-15,17-20H,5,8-9,13,16,21H2,1-3H3
InChIKeyNMLRKFIRQMHSIA-UHFFFAOYSA-N
MW517.62 g/mol
LogP7.39
Rot. Bonds10

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

[3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58276572) has the molecular formula C31H33F2N3O2 and a molecular weight of 517.62 g/mol. Its IUPAC name is [3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID58276572
Molecular FormulaC31H33F2N3O2
Molecular Weight517.62 g/mol
Exact Mass517.25
IUPAC Name[3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cnc(-c2cccc(-c3cc(F)c(CCCCCc4ccccc4)c(F)c3)c2)n1
InChIInChI=1S/C31H33F2N3O2/c1-31(2,3)30(37)38-21-36-20-34-29(35-36)24-15-10-14-23(17-24)25-18-27(32)26(28(33)19-25)16-9-5-8-13-22-11-6-4-7-12-22/h4,6-7,10-12,14-15,17-20H,5,8-9,13,16,21H2,1-3H3
InChIKeyNMLRKFIRQMHSIA-UHFFFAOYSA-N
XLogP7.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 59316579
[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
[5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate
CID 18973790
1-ethyl-3-(3-ethylphenyl)-1,2,4-triazole
CID 70871357
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid
CID 175101275
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
N,N,2,2-tetramethyl-7-phenylheptanamide
CID 142211557
3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 123258613
[4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 58276391

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 58276572) is [3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cnc(-c2cccc(-c3cc(F)c(CCCCCc4ccccc4)c(F)c3)c2)n1.
What is the InChIKey of [3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NMLRKFIRQMHSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O2/c1-31(2,3)30(37)38-21-36-20-34-29(35-36)24-15-10-14-23(17-24)25-18-27(32)26(28(33)19-25)16-9-5-8-13-22-11-6-4-7-12-22/h4,6-7,10-12,14-15,17-20H,5,8-9,13,16,21H2,1-3H3.
What are the key properties of [3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
[3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 517.62 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58276572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).