(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one

C21H23ClN6O — CID 95395707

IUPAC(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](Cc2ccccc2)n2cnnn2)CC1
InChIInChI=1S/C21H23ClN6O/c1-16-7-8-18(22)14-19(16)26-9-11-27(12-10-26)21(29)20(28-15-23-24-25-28)13-17-5-3-2-4-6-17/h2-8,14-15,20H,9-13H2,1H3/t20-/m1/s1
InChIKeyAXPRCZMOUUAPPQ-HXUWFJFHSA-N
MW410.91 g/mol
LogP2.77
Rot. Bonds5

About (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one

(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one (PubChem CID 95395707) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
PubChem CID95395707
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](Cc2ccccc2)n2cnnn2)CC1
InChIInChI=1S/C21H23ClN6O/c1-16-7-8-18(22)14-19(16)26-9-11-27(12-10-26)21(29)20(28-15-23-24-25-28)13-17-5-3-2-4-6-17/h2-8,14-15,20H,9-13H2,1H3/t20-/m1/s1
InChIKeyAXPRCZMOUUAPPQ-HXUWFJFHSA-N
XLogP2.77
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one
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(2R)-3-phenyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-(tetrazol-1-yl)propan-1-one
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CID 124838639
(2R)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
The IUPAC name of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one (CID 95395707) is (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one is Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](Cc2ccccc2)n2cnnn2)CC1.
What is the InChIKey of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
The InChIKey is AXPRCZMOUUAPPQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-16-7-8-18(22)14-19(16)26-9-11-27(12-10-26)21(29)20(28-15-23-24-25-28)13-17-5-3-2-4-6-17/h2-8,14-15,20H,9-13H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one has a molecular weight of 410.91 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 95395707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).