[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone

C18H23F3N6O2 — CID 86905431

IUPAC[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCCOc1ccnc(N2CCN(C(=O)c3cnn(C(C)C)c3C(F)(F)F)CC2)n1
InChIInChI=1S/C18H23F3N6O2/c1-4-29-14-5-6-22-17(24-14)26-9-7-25(8-10-26)16(28)13-11-23-27(12(2)3)15(13)18(19,20)21/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyALVLEBZVLKCTJD-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.63
Rot. Bonds5

About [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone

[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 86905431) has the molecular formula C18H23F3N6O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID86905431
Molecular FormulaC18H23F3N6O2
Molecular Weight412.42 g/mol
Exact Mass412.18
IUPAC Name[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCCOc1ccnc(N2CCN(C(=O)c3cnn(C(C)C)c3C(F)(F)F)CC2)n1
InChIInChI=1S/C18H23F3N6O2/c1-4-29-14-5-6-22-17(24-14)26-9-7-25(8-10-26)16(28)13-11-23-27(12(2)3)15(13)18(19,20)21/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyALVLEBZVLKCTJD-UHFFFAOYSA-N
XLogP2.63
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 86905431) is [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone is CCOc1ccnc(N2CCN(C(=O)c3cnn(C(C)C)c3C(F)(F)F)CC2)n1.
What is the InChIKey of [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is ALVLEBZVLKCTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2/c1-4-29-14-5-6-22-17(24-14)26-9-7-25(8-10-26)16(28)13-11-23-27(12(2)3)15(13)18(19,20)21/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 412.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 86905431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).