2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

C23H25F4N3O — CID 57397741

IUPAC2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNC2CC2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H25F4N3O/c1-29-8-10-30(11-9-29)22(31)14-28-21-13-19(21)16-4-2-15(3-5-16)18-12-17(24)6-7-20(18)23(25,26)27/h2-7,12,19,21,28H,8-11,13-14H2,1H3
InChIKeyACGHLMNRRAVGJC-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.73
Rot. Bonds5

About 2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 57397741) has the molecular formula C23H25F4N3O and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID57397741
Molecular FormulaC23H25F4N3O
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Name2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNC2CC2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H25F4N3O/c1-29-8-10-30(11-9-29)22(31)14-28-21-13-19(21)16-4-2-15(3-5-16)18-12-17(24)6-7-20(18)23(25,26)27/h2-7,12,19,21,28H,8-11,13-14H2,1H3
InChIKeyACGHLMNRRAVGJC-UHFFFAOYSA-N
XLogP3.73
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 57397741) is 2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CNC2CC2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is ACGHLMNRRAVGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O/c1-29-8-10-30(11-9-29)22(31)14-28-21-13-19(21)16-4-2-15(3-5-16)18-12-17(24)6-7-20(18)23(25,26)27/h2-7,12,19,21,28H,8-11,13-14H2,1H3.
What are the key properties of 2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 435.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[5-fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57397741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).