[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone

C21H25F3N4O2 — CID 67739791

IUPAC[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone
SMILESCC(C)C[C@H]1CN(c2ccc(OCC(F)(F)F)c(C(=O)c3cccnc3)n2)CCN1
InChIInChI=1S/C21H25F3N4O2/c1-14(2)10-16-12-28(9-8-26-16)18-6-5-17(30-13-21(22,23)24)19(27-18)20(29)15-4-3-7-25-11-15/h3-7,11,14,16,26H,8-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyMKXYOFJJPOYKQP-INIZCTEOSA-N
MW422.45 g/mol
LogP3.47
Rot. Bonds7

About [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone

[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone (PubChem CID 67739791) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone
PubChem CID67739791
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone
SMILESCC(C)C[C@H]1CN(c2ccc(OCC(F)(F)F)c(C(=O)c3cccnc3)n2)CCN1
InChIInChI=1S/C21H25F3N4O2/c1-14(2)10-16-12-28(9-8-26-16)18-6-5-17(30-13-21(22,23)24)19(27-18)20(29)15-4-3-7-25-11-15/h3-7,11,14,16,26H,8-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyMKXYOFJJPOYKQP-INIZCTEOSA-N
XLogP3.47
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone?
The IUPAC name of [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone (CID 67739791) is [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone.
What is the SMILES notation for [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone?
The canonical SMILES for [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone is CC(C)C[C@H]1CN(c2ccc(OCC(F)(F)F)c(C(=O)c3cccnc3)n2)CCN1.
What is the InChIKey of [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone?
The InChIKey is MKXYOFJJPOYKQP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-14(2)10-16-12-28(9-8-26-16)18-6-5-17(30-13-21(22,23)24)19(27-18)20(29)15-4-3-7-25-11-15/h3-7,11,14,16,26H,8-10,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone?
[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone has a molecular weight of 422.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pyridin-3-ylmethanone is sourced from PubChem (CID 67739791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).