(3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C19H21F3N4O3 — CID 91892387

IUPAC(3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)c1
InChIInChI=1S/C19H21F3N4O3/c1-12-23-16(19(20,21)22)11-17(24-12)25-4-6-26(7-5-25)18(27)13-8-14(28-2)10-15(9-13)29-3/h8-11H,4-7H2,1-3H3
InChIKeyTYLDKFBABQCNEV-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.78
Rot. Bonds4

About (3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 91892387) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID91892387
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name(3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)c1
InChIInChI=1S/C19H21F3N4O3/c1-12-23-16(19(20,21)22)11-17(24-12)25-4-6-26(7-5-25)18(27)13-8-14(28-2)10-15(9-13)29-3/h8-11H,4-7H2,1-3H3
InChIKeyTYLDKFBABQCNEV-UHFFFAOYSA-N
XLogP2.78
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 91892387) is (3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is TYLDKFBABQCNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-12-23-16(19(20,21)22)11-17(24-12)25-4-6-26(7-5-25)18(27)13-8-14(28-2)10-15(9-13)29-3/h8-11H,4-7H2,1-3H3.
What are the key properties of (3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 410.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 91892387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).