(3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone

C21H27F3N6O2 — CID 126851965

IUPAC(3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCOc1nn(C)cc1C(=O)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C21H27F3N6O2/c1-27-14-17(19(26-27)32-2)20(31)30-7-5-16(6-8-30)28-9-11-29(12-10-28)18-4-3-15(13-25-18)21(22,23)24/h3-4,13-14,16H,5-12H2,1-2H3
InChIKeyPZAUUVLMQJTEAH-UHFFFAOYSA-N
MW452.48 g/mol
LogP2.27
Rot. Bonds4

About (3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone

(3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 126851965) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is (3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID126851965
Molecular FormulaC21H27F3N6O2
Molecular Weight452.48 g/mol
Exact Mass452.21
IUPAC Name(3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCOc1nn(C)cc1C(=O)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C21H27F3N6O2/c1-27-14-17(19(26-27)32-2)20(31)30-7-5-16(6-8-30)28-9-11-29(12-10-28)18-4-3-15(13-25-18)21(22,23)24/h3-4,13-14,16H,5-12H2,1-2H3
InChIKeyPZAUUVLMQJTEAH-UHFFFAOYSA-N
XLogP2.27
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 126851965) is (3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone is COc1nn(C)cc1C(=O)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1.
What is the InChIKey of (3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is PZAUUVLMQJTEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O2/c1-27-14-17(19(26-27)32-2)20(31)30-7-5-16(6-8-30)28-9-11-29(12-10-28)18-4-3-15(13-25-18)21(22,23)24/h3-4,13-14,16H,5-12H2,1-2H3.
What are the key properties of (3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?
(3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 452.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 126851965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).