N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide

C22H24F3N5O2 — CID 171831839

IUPACN-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N(Cc2ccc(C3=NNC(C(F)F)O3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C22H24F3N5O2/c1-28-9-11-29(12-10-28)22(31)30(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)23)20-26-27-21(32-20)19(24)25/h2-8,13,19,21,27H,9-12,14H2,1H3
InChIKeyNSTVQMYYTUUMNZ-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.07
Rot. Bonds5

About N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide

N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide (PubChem CID 171831839) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide
PubChem CID171831839
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC NameN-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N(Cc2ccc(C3=NNC(C(F)F)O3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C22H24F3N5O2/c1-28-9-11-29(12-10-28)22(31)30(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)23)20-26-27-21(32-20)19(24)25/h2-8,13,19,21,27H,9-12,14H2,1H3
InChIKeyNSTVQMYYTUUMNZ-UHFFFAOYSA-N
XLogP3.07
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate
CID 71010916
N-[[2-fluoro-4-(2-methyl-2,3-dihydro-1,3,4-oxadiazol-5-yl)phenyl]methyl]-N-phenylacetamide
CID 126544256
1-ethyl-N-[[2-fluoro-4-(2-methyl-2,3-dihydro-1,3,4-oxadiazol-5-yl)phenyl]methyl]-N-(3-fluorophenyl)azetidine-3-carboxamide
CID 126544257
N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl]methyl]acetamide
CID 126544262
N-[[4-[(2R)-5-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-(2-methylpropanoyl)-N-phenylazetidine-3-carboxamide
CID 126544442
N-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide
CID 126544549
N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide
CID 134568530
N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide
CID 134568628
N-[[2-fluoro-4-(2-methyl-2,3-dihydro-1,3,4-oxadiazol-5-yl)phenyl]methyl]-N-(3-methylphenyl)-1-(2-methylpropanoyl)azetidine-3-carboxamide
CID 134568665
N-[[2-fluoro-4-(2-methyl-2,3-dihydro-1,3,4-oxadiazol-5-yl)phenyl]methyl]-N-phenyl-1-propan-2-ylazetidine-3-carboxamide
CID 134568691
N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-N-phenyl-1-propanoylazetidine-3-carboxamide
CID 134568740
N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline
CID 145239413

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide (CID 171831839) is N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide is CN1CCN(C(=O)N(Cc2ccc(C3=NNC(C(F)F)O3)cc2F)c2ccccc2)CC1.
What is the InChIKey of N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide?
The InChIKey is NSTVQMYYTUUMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-28-9-11-29(12-10-28)22(31)30(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)23)20-26-27-21(32-20)19(24)25/h2-8,13,19,21,27H,9-12,14H2,1H3.
What are the key properties of N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide?
N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 171831839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).