(3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone

C20H22F3N3O3 — CID 24790464

IUPAC(3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone
SMILESCC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)c1
InChIInChI=1S/C20H22F3N3O3/c1-12(2)29-15-7-3-5-13(9-15)18(27)14-6-4-8-26(11-14)19(28)16-10-17(25-24-16)20(21,22)23/h3,5,7,9-10,12,14H,4,6,8,11H2,1-2H3,(H,24,25)
InChIKeyGEQPPDSGGJGCMC-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.95
Rot. Bonds5

About (3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone

(3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone (PubChem CID 24790464) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is (3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone
PubChem CID24790464
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name(3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone
SMILESCC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)c1
InChIInChI=1S/C20H22F3N3O3/c1-12(2)29-15-7-3-5-13(9-15)18(27)14-6-4-8-26(11-14)19(28)16-10-17(25-24-16)20(21,22)23/h3,5,7,9-10,12,14H,4,6,8,11H2,1-2H3,(H,24,25)
InChIKeyGEQPPDSGGJGCMC-UHFFFAOYSA-N
XLogP3.95
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone?
The IUPAC name of (3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone (CID 24790464) is (3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone.
What is the SMILES notation for (3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone?
The canonical SMILES for (3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone is CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)c1.
What is the InChIKey of (3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone?
The InChIKey is GEQPPDSGGJGCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-12(2)29-15-7-3-5-13(9-15)18(27)14-6-4-8-26(11-14)19(28)16-10-17(25-24-16)20(21,22)23/h3,5,7,9-10,12,14H,4,6,8,11H2,1-2H3,(H,24,25).
What are the key properties of (3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone?
(3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone has a molecular weight of 409.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yloxyphenyl)-[1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanone is sourced from PubChem (CID 24790464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).