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

C24H23F3N4O — CID 71455643

IUPAC[4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)cc4)c3)cc2)CC1
InChIInChI=1S/C24H23F3N4O/c1-30-10-12-31(13-11-30)23(32)18-4-2-16(3-5-18)19-14-21(22(28)29-15-19)17-6-8-20(9-7-17)24(25,26)27/h2-9,14-15H,10-13H2,1H3,(H2,28,29)
InChIKeyOZHSGHLFIJMSNI-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.40
Rot. Bonds3

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

[4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71455643) has the molecular formula C24H23F3N4O and a molecular weight of 440.47 g/mol. Its IUPAC name is [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID71455643
Molecular FormulaC24H23F3N4O
Molecular Weight440.47 g/mol
Exact Mass440.18
IUPAC Name[4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)cc4)c3)cc2)CC1
InChIInChI=1S/C24H23F3N4O/c1-30-10-12-31(13-11-30)23(32)18-4-2-16(3-5-18)19-14-21(22(28)29-15-19)17-6-8-20(9-7-17)24(25,26)27/h2-9,14-15H,10-13H2,1H3,(H2,28,29)
InChIKeyOZHSGHLFIJMSNI-UHFFFAOYSA-N
XLogP4.40
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 71455643) is [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)cc4)c3)cc2)CC1.
What is the InChIKey of [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OZHSGHLFIJMSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O/c1-30-10-12-31(13-11-30)23(32)18-4-2-16(3-5-18)19-14-21(22(28)29-15-19)17-6-8-20(9-7-17)24(25,26)27/h2-9,14-15H,10-13H2,1H3,(H2,28,29).
What are the key properties of [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 440.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71455643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).