[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone

C27H29F3N4O2 — CID 154485852

IUPAC[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4ccccc4C(F)(F)F)c3)cc2)C(C)CN1
InChIInChI=1S/C27H29F3N4O2/c1-16-15-34(17(2)13-32-16)26(35)20-10-8-19(9-11-20)21-12-24(25(31)33-14-21)36-18(3)22-6-4-5-7-23(22)27(28,29)30/h4-12,14,16-18,32H,13,15H2,1-3H3,(H2,31,33)
InChIKeyKILPGJOLCXBJHZ-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.31
Rot. Bonds5

About [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone

[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone (PubChem CID 154485852) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone
PubChem CID154485852
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4ccccc4C(F)(F)F)c3)cc2)C(C)CN1
InChIInChI=1S/C27H29F3N4O2/c1-16-15-34(17(2)13-32-16)26(35)20-10-8-19(9-11-20)21-12-24(25(31)33-14-21)36-18(3)22-6-4-5-7-23(22)27(28,29)30/h4-12,14,16-18,32H,13,15H2,1-3H3,(H2,31,33)
InChIKeyKILPGJOLCXBJHZ-UHFFFAOYSA-N
XLogP5.31
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone (CID 154485852) is [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4ccccc4C(F)(F)F)c3)cc2)C(C)CN1.
What is the InChIKey of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is KILPGJOLCXBJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-16-15-34(17(2)13-32-16)26(35)20-10-8-19(9-11-20)21-12-24(25(31)33-14-21)36-18(3)22-6-4-5-7-23(22)27(28,29)30/h4-12,14,16-18,32H,13,15H2,1-3H3,(H2,31,33).
What are the key properties of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone?
[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 498.55 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 154485852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).