(2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride

C21H25ClF3N5O — CID 171348044

IUPAC(2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride
SMILESCc1ccccc1C(=O)N1CCN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)CC1.Cl
InChIInChI=1S/C21H24F3N5O.ClH/c1-15-6-2-3-7-16(15)19(30)28-12-10-27(11-13-28)18-14-17(21(22,23)24)25-20(26-18)29-8-4-5-9-29;/h2-3,6-7,14H,4-5,8-13H2,1H3;1H
InChIKeyIBXRTZGNYRLEIC-UHFFFAOYSA-N
MW455.91 g/mol
LogP3.79
Rot. Bonds3

About (2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride

(2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 171348044) has the molecular formula C21H25ClF3N5O and a molecular weight of 455.91 g/mol. Its IUPAC name is (2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride
PubChem CID171348044
Molecular FormulaC21H25ClF3N5O
Molecular Weight455.91 g/mol
Exact Mass455.17
IUPAC Name(2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride
SMILESCc1ccccc1C(=O)N1CCN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)CC1.Cl
InChIInChI=1S/C21H24F3N5O.ClH/c1-15-6-2-3-7-16(15)19(30)28-12-10-27(11-13-28)18-14-17(21(22,23)24)25-20(26-18)29-8-4-5-9-29;/h2-3,6-7,14H,4-5,8-13H2,1H3;1H
InChIKeyIBXRTZGNYRLEIC-UHFFFAOYSA-N
XLogP3.79
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride (CID 171348044) is (2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride is Cc1ccccc1C(=O)N1CCN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)CC1.Cl.
What is the InChIKey of (2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride?
The InChIKey is IBXRTZGNYRLEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O.ClH/c1-15-6-2-3-7-16(15)19(30)28-12-10-27(11-13-28)18-14-17(21(22,23)24)25-20(26-18)29-8-4-5-9-29;/h2-3,6-7,14H,4-5,8-13H2,1H3;1H.
What are the key properties of (2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride?
(2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 455.91 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 171348044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).