(1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

C22H28F3N5O — CID 24819302

IUPAC(1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1
InChIInChI=1S/C22H28F3N5O/c1-2-30-15-17(14-26-30)21(31)29-8-4-7-20(16-29)28-11-9-27(10-12-28)19-6-3-5-18(13-19)22(23,24)25/h3,5-6,13-15,20H,2,4,7-12,16H2,1H3
InChIKeyHKFWXPQRGWWMDD-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.35
Rot. Bonds4

About (1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

(1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 24819302) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID24819302
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name(1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1
InChIInChI=1S/C22H28F3N5O/c1-2-30-15-17(14-26-30)21(31)29-8-4-7-20(16-29)28-11-9-27(10-12-28)19-6-3-5-18(13-19)22(23,24)25/h3,5-6,13-15,20H,2,4,7-12,16H2,1H3
InChIKeyHKFWXPQRGWWMDD-UHFFFAOYSA-N
XLogP3.35
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 24819302) is (1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is CCn1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is HKFWXPQRGWWMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-2-30-15-17(14-26-30)21(31)29-8-4-7-20(16-29)28-11-9-27(10-12-28)19-6-3-5-18(13-19)22(23,24)25/h3,5-6,13-15,20H,2,4,7-12,16H2,1H3.
What are the key properties of (1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
(1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 435.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 24819302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).