N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide

C32H36FN3O2 — CID 162155190

IUPACN-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
SMILESCN1CCN(C(=O)[C@H](CCC[C@H]2C[C@@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H36FN3O2/c1-35-18-20-36(21-19-35)32(38)30(9-5-8-27-22-29(27)25-14-16-28(33)17-15-25)34-31(37)26-12-10-24(11-13-26)23-6-3-2-4-7-23/h2-4,6-7,10-17,27,29-30H,5,8-9,18-22H2,1H3,(H,34,37)/t27-,29+,30-/m0/s1
InChIKeyZLSQEIWJRFSZDK-SHSRKSKBSA-N
MW513.66 g/mol
LogP5.34
Rot. Bonds9

About N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide

N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide (PubChem CID 162155190) has the molecular formula C32H36FN3O2 and a molecular weight of 513.66 g/mol. Its IUPAC name is N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
PubChem CID162155190
Molecular FormulaC32H36FN3O2
Molecular Weight513.66 g/mol
Exact Mass513.28
IUPAC NameN-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
SMILESCN1CCN(C(=O)[C@H](CCC[C@H]2C[C@@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H36FN3O2/c1-35-18-20-36(21-19-35)32(38)30(9-5-8-27-22-29(27)25-14-16-28(33)17-15-25)34-31(37)26-12-10-24(11-13-26)23-6-3-2-4-7-23/h2-4,6-7,10-17,27,29-30H,5,8-9,18-22H2,1H3,(H,34,37)/t27-,29+,30-/m0/s1
InChIKeyZLSQEIWJRFSZDK-SHSRKSKBSA-N
XLogP5.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 147743921
4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide
CID 161043631
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide
CID 161167727
4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
CID 159046194
4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide
CID 170177503
4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide
CID 158741301
N-[(2S)-6-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122460401
4-fluoro-N-[5-hydroxy-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123672364
N-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122460669
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122488448
N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122460564
N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide
CID 158533222

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide (CID 162155190) is N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide is CN1CCN(C(=O)[C@H](CCC[C@H]2C[C@@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide?
The InChIKey is ZLSQEIWJRFSZDK-SHSRKSKBSA-N. The full InChI is InChI=1S/C32H36FN3O2/c1-35-18-20-36(21-19-35)32(38)30(9-5-8-27-22-29(27)25-14-16-28(33)17-15-25)34-31(37)26-12-10-24(11-13-26)23-6-3-2-4-7-23/h2-4,6-7,10-17,27,29-30H,5,8-9,18-22H2,1H3,(H,34,37)/t27-,29+,30-/m0/s1.
What are the key properties of N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide?
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide has a molecular weight of 513.66 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 162155190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).