1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone

C22H23F3N6OS — CID 60620194

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1CC(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H23F3N6OS/c23-22(24,25)16-31-21(26-27-28-31)33-15-19(32)29-11-13-30(14-12-29)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,20H,11-16H2
InChIKeyYGYBFPYYTPEAIU-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.26
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone

1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 60620194) has the molecular formula C22H23F3N6OS and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone
PubChem CID60620194
Molecular FormulaC22H23F3N6OS
Molecular Weight476.53 g/mol
Exact Mass476.16
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1CC(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H23F3N6OS/c23-22(24,25)16-31-21(26-27-28-31)33-15-19(32)29-11-13-30(14-12-29)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,20H,11-16H2
InChIKeyYGYBFPYYTPEAIU-UHFFFAOYSA-N
XLogP3.26
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2198213
N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide
CID 51106587
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
CID 30758310
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
CID 980305
2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 17392960
1-(4-benzhydrylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2979546
N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide
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1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
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5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole
CID 60620456
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone (CID 60620194) is 1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1CC(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is YGYBFPYYTPEAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6OS/c23-22(24,25)16-31-21(26-27-28-31)33-15-19(32)29-11-13-30(14-12-29)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,20H,11-16H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 476.53 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 60620194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).