2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

C22H25F2N3O — CID 90654161

IUPAC2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C22H25F2N3O/c1-26-8-10-27(11-9-26)22(28)14-25-21-13-19(21)16-4-2-15(3-5-16)18-7-6-17(23)12-20(18)24/h2-7,12,19,21,25H,8-11,13-14H2,1H3/t19-,21+/m1/s1
InChIKeyLIVHZCAESPPPMN-CTNGQTDRSA-N
MW385.46 g/mol
LogP2.85
Rot. Bonds5

About 2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 90654161) has the molecular formula C22H25F2N3O and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID90654161
Molecular FormulaC22H25F2N3O
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C22H25F2N3O/c1-26-8-10-27(11-9-26)22(28)14-25-21-13-19(21)16-4-2-15(3-5-16)18-7-6-17(23)12-20(18)24/h2-7,12,19,21,25H,8-11,13-14H2,1H3/t19-,21+/m1/s1
InChIKeyLIVHZCAESPPPMN-CTNGQTDRSA-N
XLogP2.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 90654161) is 2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of 2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is LIVHZCAESPPPMN-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H25F2N3O/c1-26-8-10-27(11-9-26)22(28)14-25-21-13-19(21)16-4-2-15(3-5-16)18-7-6-17(23)12-20(18)24/h2-7,12,19,21,25H,8-11,13-14H2,1H3/t19-,21+/m1/s1.
What are the key properties of 2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 385.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-[4-(2,4-difluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 90654161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).