N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide

C26H27F3N4O3 — CID 159267222

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide
SMILESCC1(C)Cc2cccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)C(=O)N3CCCCC3)c2O1
InChIInChI=1S/C26H27F3N4O3/c1-26(2)14-17-7-6-8-20(21(17)36-26)33(25(34)32-11-4-3-5-12-32)15-18-10-9-16(13-19(18)27)23-30-31-24(35-23)22(28)29/h6-10,13,22H,3-5,11-12,14-15H2,1-2H3
InChIKeyHKRIDPSPMHGEIJ-UHFFFAOYSA-N
MW500.52 g/mol
LogP6.14
Rot. Bonds5

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide (PubChem CID 159267222) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide
PubChem CID159267222
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide
SMILESCC1(C)Cc2cccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)C(=O)N3CCCCC3)c2O1
InChIInChI=1S/C26H27F3N4O3/c1-26(2)14-17-7-6-8-20(21(17)36-26)33(25(34)32-11-4-3-5-12-32)15-18-10-9-16(13-19(18)27)23-30-31-24(35-23)22(28)29/h6-10,13,22H,3-5,11-12,14-15H2,1-2H3
InChIKeyHKRIDPSPMHGEIJ-UHFFFAOYSA-N
XLogP6.14
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-(3-phenylphenyl)piperazine-1-carboxamide
CID 140894014
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-pyridin-3-ylphenyl)piperidine-1-carboxamide
CID 160662662
CID 171831968
CID 171831968
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 140894919
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide
CID 140894217
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-(4-pyridin-4-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 140894550
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide
CID 140895045
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140895019
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide
CID 171513953
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
CID 140894566
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(1,3,4-thiadiazol-2-yl)morpholine-4-carboxamide
CID 140894491
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-formylimino-N-phenyl-1,4-thiazinane-4-carboxamide;methoxymethane
CID 171513894

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide (CID 159267222) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide is CC1(C)Cc2cccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)C(=O)N3CCCCC3)c2O1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide?
The InChIKey is HKRIDPSPMHGEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-26(2)14-17-7-6-8-20(21(17)36-26)33(25(34)32-11-4-3-5-12-32)15-18-10-9-16(13-19(18)27)23-30-31-24(35-23)22(28)29/h6-10,13,22H,3-5,11-12,14-15H2,1-2H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide has a molecular weight of 500.52 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide is sourced from PubChem (CID 159267222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).