N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide

C20H21FN6O3 — CID 6416152

IUPACN-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NC(CO)C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C20H21FN6O3/c21-14-2-4-15(5-3-14)26-7-9-27(10-8-26)20(30)18(12-28)22-19(29)13-1-6-16-17(11-13)24-25-23-16/h1-6,11,18,28H,7-10,12H2,(H,22,29)(H,23,24,25)
InChIKeyFZMQIUVQQDULGF-UHFFFAOYSA-N
MW412.43 g/mol
LogP0.54
Rot. Bonds5

About N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide

N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 6416152) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
PubChem CID6416152
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC NameN-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NC(CO)C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C20H21FN6O3/c21-14-2-4-15(5-3-14)26-7-9-27(10-8-26)20(30)18(12-28)22-19(29)13-1-6-16-17(11-13)24-25-23-16/h1-6,11,18,28H,7-10,12H2,(H,22,29)(H,23,24,25)
InChIKeyFZMQIUVQQDULGF-UHFFFAOYSA-N
XLogP0.54
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6723730
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 4660034
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide
CID 6723842
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6723715
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 6724640
N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide
CID 166402695
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 5164665
N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 5096107
4-fluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9081763
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide
CID 6724000
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7774591
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 46666500

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide (CID 6416152) is N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide is O=C(NC(CO)C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is FZMQIUVQQDULGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3/c21-14-2-4-15(5-3-14)26-7-9-27(10-8-26)20(30)18(12-28)22-19(29)13-1-6-16-17(11-13)24-25-23-16/h1-6,11,18,28H,7-10,12H2,(H,22,29)(H,23,24,25).
What are the key properties of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide?
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 6416152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).