[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone

C25H25F3N4O2 — CID 21111289

IUPAC[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccccc4C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C25H25F3N4O2/c1-31-10-12-32(13-11-31)24(33)18-8-6-17(7-9-18)20-14-22(23(29)30-15-20)34-16-19-4-2-3-5-21(19)25(26,27)28/h2-9,14-15H,10-13,16H2,1H3,(H2,29,30)
InChIKeyGMQINZXTXZUSGP-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.32
Rot. Bonds5

About [4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 21111289) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is [4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID21111289
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccccc4C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C25H25F3N4O2/c1-31-10-12-32(13-11-31)24(33)18-8-6-17(7-9-18)20-14-22(23(29)30-15-20)34-16-19-4-2-3-5-21(19)25(26,27)28/h2-9,14-15H,10-13,16H2,1H3,(H2,29,30)
InChIKeyGMQINZXTXZUSGP-UHFFFAOYSA-N
XLogP4.32
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 21111289) is [4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccccc4C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of [4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GMQINZXTXZUSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-31-10-12-32(13-11-31)24(33)18-8-6-17(7-9-18)20-14-22(23(29)30-15-20)34-16-19-4-2-3-5-21(19)25(26,27)28/h2-9,14-15H,10-13,16H2,1H3,(H2,29,30).
What are the key properties of [4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 470.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 21111289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).