(4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone

C26H24FN5O — CID 131701861

IUPAC(4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone
SMILESO=C(c1n[nH]nc1-c1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H24FN5O/c27-22-13-11-19(12-14-22)23-24(29-30-28-23)26(33)32-17-15-31(16-18-32)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-18H2,(H,28,29,30)
InChIKeyMFZBXKDKHFXLRL-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.16
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone (PubChem CID 131701861) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone
PubChem CID131701861
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone
SMILESO=C(c1n[nH]nc1-c1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H24FN5O/c27-22-13-11-19(12-14-22)23-24(29-30-28-23)26(33)32-17-15-31(16-18-32)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-18H2,(H,28,29,30)
InChIKeyMFZBXKDKHFXLRL-UHFFFAOYSA-N
XLogP4.16
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 20953289
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
(2-fluorophenyl)-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100028
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 121051527
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
[4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92767686
[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46100068
(4-benzhydrylpiperazin-1-yl)-(3,5-difluorophenyl)methanone
CID 9337064
1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 140811870
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 46099721
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone (CID 131701861) is (4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone is O=C(c1n[nH]nc1-c1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone?
The InChIKey is MFZBXKDKHFXLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O/c27-22-13-11-19(12-14-22)23-24(29-30-28-23)26(33)32-17-15-31(16-18-32)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-18H2,(H,28,29,30).
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone has a molecular weight of 441.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone is sourced from PubChem (CID 131701861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).