[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C21H26F3N5O2 — CID 45206622

IUPAC[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCOc1ccccc1N1CCN(C2CCCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)CC1
InChIInChI=1S/C21H26F3N5O2/c1-31-18-7-3-2-6-17(18)28-11-9-27(10-12-28)15-5-4-8-29(14-15)20(30)16-13-19(26-25-16)21(22,23)24/h2-3,6-7,13,15H,4-5,8-12,14H2,1H3,(H,25,26)
InChIKeyIHCRXVNMLBSWEP-UHFFFAOYSA-N
MW437.47 g/mol
LogP2.86
Rot. Bonds4

About [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 45206622) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID45206622
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCOc1ccccc1N1CCN(C2CCCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)CC1
InChIInChI=1S/C21H26F3N5O2/c1-31-18-7-3-2-6-17(18)28-11-9-27(10-12-28)15-5-4-8-29(14-15)20(30)16-13-19(26-25-16)21(22,23)24/h2-3,6-7,13,15H,4-5,8-12,14H2,1H3,(H,25,26)
InChIKeyIHCRXVNMLBSWEP-UHFFFAOYSA-N
XLogP2.86
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 45206622) is [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is COc1ccccc1N1CCN(C2CCCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)CC1.
What is the InChIKey of [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is IHCRXVNMLBSWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-31-18-7-3-2-6-17(18)28-11-9-27(10-12-28)15-5-4-8-29(14-15)20(30)16-13-19(26-25-16)21(22,23)24/h2-3,6-7,13,15H,4-5,8-12,14H2,1H3,(H,25,26).
What are the key properties of [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 437.47 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 45206622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).