(2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one

C17H21F3N6O — CID 95270096

IUPAC(2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)n2nnc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C17H21F3N6O/c1-3-24-7-9-25(10-8-24)16(27)12(2)26-22-15(21-23-26)13-5-4-6-14(11-13)17(18,19)20/h4-6,11-12H,3,7-10H2,1-2H3/t12-/m0/s1
InChIKeyORJXMWNHKRYQCY-LBPRGKRZSA-N
MW382.39 g/mol
LogP2.08
Rot. Bonds4

About (2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one

(2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one (PubChem CID 95270096) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is (2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one
PubChem CID95270096
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name(2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)n2nnc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C17H21F3N6O/c1-3-24-7-9-25(10-8-24)16(27)12(2)26-22-15(21-23-26)13-5-4-6-14(11-13)17(18,19)20/h4-6,11-12H,3,7-10H2,1-2H3/t12-/m0/s1
InChIKeyORJXMWNHKRYQCY-LBPRGKRZSA-N
XLogP2.08
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one?
The IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one (CID 95270096) is (2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one?
The canonical SMILES for (2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one is CCN1CCN(C(=O)[C@H](C)n2nnc(-c3cccc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of (2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one?
The InChIKey is ORJXMWNHKRYQCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21F3N6O/c1-3-24-7-9-25(10-8-24)16(27)12(2)26-22-15(21-23-26)13-5-4-6-14(11-13)17(18,19)20/h4-6,11-12H,3,7-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one?
(2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one has a molecular weight of 382.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one is sourced from PubChem (CID 95270096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).