3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride

C17H24ClFN6O — CID 119561159

IUPAC3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
SMILESCNC1CCN(C(=O)C(Cc2cccc(F)c2)n2nnnc2C)CC1.Cl
InChIInChI=1S/C17H23FN6O.ClH/c1-12-20-21-22-24(12)16(11-13-4-3-5-14(18)10-13)17(25)23-8-6-15(19-2)7-9-23;/h3-5,10,15-16,19H,6-9,11H2,1-2H3;1H
InChIKeyPEKYCUJIPNIWKJ-UHFFFAOYSA-N
MW382.87 g/mol
LogP1.54
Rot. Bonds5

About 3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride

3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride (PubChem CID 119561159) has the molecular formula C17H24ClFN6O and a molecular weight of 382.87 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
PubChem CID119561159
Molecular FormulaC17H24ClFN6O
Molecular Weight382.87 g/mol
Exact Mass382.17
IUPAC Name3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
SMILESCNC1CCN(C(=O)C(Cc2cccc(F)c2)n2nnnc2C)CC1.Cl
InChIInChI=1S/C17H23FN6O.ClH/c1-12-20-21-22-24(12)16(11-13-4-3-5-14(18)10-13)17(25)23-8-6-15(19-2)7-9-23;/h3-5,10,15-16,19H,6-9,11H2,1-2H3;1H
InChIKeyPEKYCUJIPNIWKJ-UHFFFAOYSA-N
XLogP1.54
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 119374164
1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166807
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 112828850
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
CID 47048015
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119624478
1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 47041474
1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
CID 166343594
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one
CID 119647333
N-[2-(aminomethyl)cyclopentyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 119602128
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one
CID 111561044
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(oxolan-3-ylmethyl)propanamide
CID 51082128
3-(3-fluorophenyl)-N-(2-methylpiperidin-3-yl)-2-(5-methyltetrazol-1-yl)propanamide
CID 120575920

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride (CID 119561159) is 3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride is CNC1CCN(C(=O)C(Cc2cccc(F)c2)n2nnnc2C)CC1.Cl.
What is the InChIKey of 3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride?
The InChIKey is PEKYCUJIPNIWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O.ClH/c1-12-20-21-22-24(12)16(11-13-4-3-5-14(18)10-13)17(25)23-8-6-15(19-2)7-9-23;/h3-5,10,15-16,19H,6-9,11H2,1-2H3;1H.
What are the key properties of 3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride?
3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride has a molecular weight of 382.87 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119561159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).