N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide

C22H25BrF5N3O2 — CID 166977498

IUPACN-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESCC(F)(F)c1nc(CCCCCN(C(=O)C2CC(C)(C(F)(F)F)C2)c2cccc(Br)c2)no1
InChIInChI=1S/C22H25BrF5N3O2/c1-20(22(26,27)28)12-14(13-20)18(32)31(16-8-6-7-15(23)11-16)10-5-3-4-9-17-29-19(33-30-17)21(2,24)25/h6-8,11,14H,3-5,9-10,12-13H2,1-2H3
InChIKeyZMSOPRKDINCNEF-UHFFFAOYSA-N
MW538.36 g/mol
LogP6.67
Rot. Bonds9

About N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide

N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide (PubChem CID 166977498) has the molecular formula C22H25BrF5N3O2 and a molecular weight of 538.36 g/mol. Its IUPAC name is N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide
PubChem CID166977498
Molecular FormulaC22H25BrF5N3O2
Molecular Weight538.36 g/mol
Exact Mass537.11
IUPAC NameN-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESCC(F)(F)c1nc(CCCCCN(C(=O)C2CC(C)(C(F)(F)F)C2)c2cccc(Br)c2)no1
InChIInChI=1S/C22H25BrF5N3O2/c1-20(22(26,27)28)12-14(13-20)18(32)31(16-8-6-7-15(23)11-16)10-5-3-4-9-17-29-19(33-30-17)21(2,24)25/h6-8,11,14H,3-5,9-10,12-13H2,1-2H3
InChIKeyZMSOPRKDINCNEF-UHFFFAOYSA-N
XLogP6.67
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.36
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide (CID 166977498) is N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide is CC(F)(F)c1nc(CCCCCN(C(=O)C2CC(C)(C(F)(F)F)C2)c2cccc(Br)c2)no1.
What is the InChIKey of N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide?
The InChIKey is ZMSOPRKDINCNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrF5N3O2/c1-20(22(26,27)28)12-14(13-20)18(32)31(16-8-6-7-15(23)11-16)10-5-3-4-9-17-29-19(33-30-17)21(2,24)25/h6-8,11,14H,3-5,9-10,12-13H2,1-2H3.
What are the key properties of N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide?
N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide has a molecular weight of 538.36 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 166977498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).