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

C27H29F3N4O2 — CID 91483472

IUPAC[4-[6-amino-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(-c3cnc(N)c(OCCc4ccccc4C(F)(F)F)c3)cc2)CC(C)N1
InChIInChI=1S/C27H29F3N4O2/c1-17-15-34(16-18(2)33-17)26(35)21-9-7-19(8-10-21)22-13-24(25(31)32-14-22)36-12-11-20-5-3-4-6-23(20)27(28,29)30/h3-10,13-14,17-18,33H,11-12,15-16H2,1-2H3,(H2,31,32)
InChIKeyYIEVDFOPASCZPB-UHFFFAOYSA-N
MW498.55 g/mol
LogP4.79
Rot. Bonds6

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

[4-[6-amino-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 91483472) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is [4-[6-amino-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
PubChem CID91483472
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name[4-[6-amino-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(-c3cnc(N)c(OCCc4ccccc4C(F)(F)F)c3)cc2)CC(C)N1
InChIInChI=1S/C27H29F3N4O2/c1-17-15-34(16-18(2)33-17)26(35)21-9-7-19(8-10-21)22-13-24(25(31)32-14-22)36-12-11-20-5-3-4-6-23(20)27(28,29)30/h3-10,13-14,17-18,33H,11-12,15-16H2,1-2H3,(H2,31,32)
InChIKeyYIEVDFOPASCZPB-UHFFFAOYSA-N
XLogP4.79
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.79
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-[2-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 91483472) is [4-[6-amino-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCCc4ccccc4C(F)(F)F)c3)cc2)CC(C)N1.
What is the InChIKey of [4-[6-amino-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is YIEVDFOPASCZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-17-15-34(16-18(2)33-17)26(35)21-9-7-19(8-10-21)22-13-24(25(31)32-14-22)36-12-11-20-5-3-4-6-23(20)27(28,29)30/h3-10,13-14,17-18,33H,11-12,15-16H2,1-2H3,(H2,31,32).
What are the key properties of [4-[6-amino-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
[4-[6-amino-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 498.55 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 91483472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).