[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C20H17F5N6O — CID 30938156

IUPAC[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H17F5N6O/c21-16-5-4-15(11-17(16)22)31-18(26-27-28-31)12-29-6-8-30(9-7-29)19(32)13-2-1-3-14(10-13)20(23,24)25/h1-5,10-11H,6-9,12H2
InChIKeyVEMAQRLIHSGKBQ-UHFFFAOYSA-N
MW452.39 g/mol
LogP2.92
Rot. Bonds4

About [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 30938156) has the molecular formula C20H17F5N6O and a molecular weight of 452.39 g/mol. Its IUPAC name is [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID30938156
Molecular FormulaC20H17F5N6O
Molecular Weight452.39 g/mol
Exact Mass452.14
IUPAC Name[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H17F5N6O/c21-16-5-4-15(11-17(16)22)31-18(26-27-28-31)12-29-6-8-30(9-7-29)19(32)13-2-1-3-14(10-13)20(23,24)25/h1-5,10-11H,6-9,12H2
InChIKeyVEMAQRLIHSGKBQ-UHFFFAOYSA-N
XLogP2.92
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30857653
(3-chlorophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938107
[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 30938070
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858208
methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate
CID 30938244
ethyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30938052
1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 29339937
[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30937585
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 30858257
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 30938201
(2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938148
(2,5-dichlorophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937577

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 30938156) is [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1.
What is the InChIKey of [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is VEMAQRLIHSGKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N6O/c21-16-5-4-15(11-17(16)22)31-18(26-27-28-31)12-29-6-8-30(9-7-29)19(32)13-2-1-3-14(10-13)20(23,24)25/h1-5,10-11H,6-9,12H2.
What are the key properties of [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 452.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 30938156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).