2-[[(1S,2R)-2-[4-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

C22H26FN3O — CID 90654167

IUPAC2-[[(1S,2R)-2-[4-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C22H26FN3O/c1-25-9-11-26(12-10-25)22(27)15-24-21-14-20(21)17-7-5-16(6-8-17)18-3-2-4-19(23)13-18/h2-8,13,20-21,24H,9-12,14-15H2,1H3/t20-,21+/m1/s1
InChIKeyDEAWUVPRUJOMBJ-RTWAWAEBSA-N
MW367.47 g/mol
LogP2.71
Rot. Bonds5

About 2-[[(1S,2R)-2-[4-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

2-[[(1S,2R)-2-[4-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 90654167) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-[4-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(1S,2R)-2-[4-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID90654167
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name2-[[(1S,2R)-2-[4-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C22H26FN3O/c1-25-9-11-26(12-10-25)22(27)15-24-21-14-20(21)17-7-5-16(6-8-17)18-3-2-4-19(23)13-18/h2-8,13,20-21,24H,9-12,14-15H2,1H3/t20-,21+/m1/s1
InChIKeyDEAWUVPRUJOMBJ-RTWAWAEBSA-N
XLogP2.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-[4-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[(1S,2R)-2-[4-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 90654167) is 2-[[(1S,2R)-2-[4-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[(1S,2R)-2-[4-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[(1S,2R)-2-[4-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(F)c3)cc2)CC1.
What is the InChIKey of 2-[[(1S,2R)-2-[4-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is DEAWUVPRUJOMBJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-25-9-11-26(12-10-25)22(27)15-24-21-14-20(21)17-7-5-16(6-8-17)18-3-2-4-19(23)13-18/h2-8,13,20-21,24H,9-12,14-15H2,1H3/t20-,21+/m1/s1.
What are the key properties of 2-[[(1S,2R)-2-[4-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[(1S,2R)-2-[4-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 367.47 g/mol, XLogP of 2.71, 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-(3-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 90654167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).