(2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol

C17H25FN6O — CID 98765550

IUPAC(2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol
SMILESCc1ccc(F)c(-n2nnnc2CN2CCN(C[C@H](C)O)[C@@H](C)C2)c1
InChIInChI=1S/C17H25FN6O/c1-12-4-5-15(18)16(8-12)24-17(19-20-21-24)11-22-6-7-23(10-14(3)25)13(2)9-22/h4-5,8,13-14,25H,6-7,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyNPTUHYSNTHKNOR-KBPBESRZSA-N
MW348.43 g/mol
LogP1.00
Rot. Bonds5

About (2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol

(2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol (PubChem CID 98765550) has the molecular formula C17H25FN6O and a molecular weight of 348.43 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol
PubChem CID98765550
Molecular FormulaC17H25FN6O
Molecular Weight348.43 g/mol
Exact Mass348.21
IUPAC Name(2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol
SMILESCc1ccc(F)c(-n2nnnc2CN2CCN(C[C@H](C)O)[C@@H](C)C2)c1
InChIInChI=1S/C17H25FN6O/c1-12-4-5-15(18)16(8-12)24-17(19-20-21-24)11-22-6-7-23(10-14(3)25)13(2)9-22/h4-5,8,13-14,25H,6-7,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyNPTUHYSNTHKNOR-KBPBESRZSA-N
XLogP1.00
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol (CID 98765550) is (2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol is Cc1ccc(F)c(-n2nnnc2CN2CCN(C[C@H](C)O)[C@@H](C)C2)c1.
What is the InChIKey of (2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol?
The InChIKey is NPTUHYSNTHKNOR-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25FN6O/c1-12-4-5-15(18)16(8-12)24-17(19-20-21-24)11-22-6-7-23(10-14(3)25)13(2)9-22/h4-5,8,13-14,25H,6-7,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol?
(2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol has a molecular weight of 348.43 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4-[[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98765550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).