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

C22H26FN3O — CID 90654158

IUPAC2-[[(1S,2R)-2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C22H26FN3O/c1-25-10-12-26(13-11-25)22(27)15-24-21-14-20(21)18-4-2-16(3-5-18)17-6-8-19(23)9-7-17/h2-9,20-21,24H,10-15H2,1H3/t20-,21+/m1/s1
InChIKeyWGLVPIRLBHQGOX-RTWAWAEBSA-N
MW367.47 g/mol
LogP2.71
Rot. Bonds5

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

2-[[(1S,2R)-2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 90654158) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(1S,2R)-2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID90654158
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name2-[[(1S,2R)-2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C22H26FN3O/c1-25-10-12-26(13-11-25)22(27)15-24-21-14-20(21)18-4-2-16(3-5-18)17-6-8-19(23)9-7-17/h2-9,20-21,24H,10-15H2,1H3/t20-,21+/m1/s1
InChIKeyWGLVPIRLBHQGOX-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

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

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Related Compounds

(2S,3S)-2-amino-3-(4''-fluorobiphenyl-4-yl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 9884543
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-2,2-diphenylacetamide
CID 5082502
Acetamide, N-(alpha-cyclohexylbenzyl)-2-(diethylamino)-
CID 209457
1-Piperidineacetamide, N-(diphenylmethyl)-
CID 216494
(4R,5R)-5-amino-1-(2-phenylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16203033
(4R,5R)-5-amino-1-(3-phenylpropyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204464
(4R,5R)-5-amino-1-[(2S)-2-phenylpropyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204465
Phenylalanine derived inhibitor, 4
CID 23647692
(1S,2S)-1-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)phenyl]-3-oxo-3-(piperidin-1-yl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895779
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895808
(2S,3S)-3-[4-(2-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895817
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylphenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895831

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[(1S,2R)-2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 90654158) is 2-[[(1S,2R)-2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[(1S,2R)-2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[(1S,2R)-2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 2-[[(1S,2R)-2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is WGLVPIRLBHQGOX-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-25-10-12-26(13-11-25)22(27)15-24-21-14-20(21)18-4-2-16(3-5-18)17-6-8-19(23)9-7-17/h2-9,20-21,24H,10-15H2,1H3/t20-,21+/m1/s1.
What are the key properties of 2-[[(1S,2R)-2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[(1S,2R)-2-[4-(4-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-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 90654158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).