(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide

C28H36FN3O3 — CID 118452302

IUPAC(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide
SMILESCO[C@@H](C(=O)Nc1ccc(F)c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)c1C)c1ccccc1
InChIInChI=1S/C28H36FN3O3/c1-19-17-31(15-16-32(19)28(34)22-11-7-8-12-22)18-23-20(2)25(14-13-24(23)29)30-27(33)26(35-3)21-9-5-4-6-10-21/h4-6,9-10,13-14,19,22,26H,7-8,11-12,15-18H2,1-3H3,(H,30,33)/t19-,26+/m0/s1
InChIKeyLCXVCZVJHDGBGT-AFMDSPMNSA-N
MW481.61 g/mol
LogP4.68
Rot. Bonds7

About (2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide

(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide (PubChem CID 118452302) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is (2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide
PubChem CID118452302
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide
SMILESCO[C@@H](C(=O)Nc1ccc(F)c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)c1C)c1ccccc1
InChIInChI=1S/C28H36FN3O3/c1-19-17-31(15-16-32(19)28(34)22-11-7-8-12-22)18-23-20(2)25(14-13-24(23)29)30-27(33)26(35-3)21-9-5-4-6-10-21/h4-6,9-10,13-14,19,22,26H,7-8,11-12,15-18H2,1-3H3,(H,30,33)/t19-,26+/m0/s1
InChIKeyLCXVCZVJHDGBGT-AFMDSPMNSA-N
XLogP4.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide
CID 130451286
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 90209437
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 118452267
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide
CID 90204623
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone
CID 149064601
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone
CID 160869942
3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one
CID 161008210
N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methylcyclopentane-1-carboxamide
CID 126712084
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 118452299
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclohexanecarboxamide
CID 90204560
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide
CID 90204764
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,3-dihydro-1H-indene-2-carboxamide;molecular hydrogen
CID 144638852

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide?
The IUPAC name of (2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide (CID 118452302) is (2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide.
What is the SMILES notation for (2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide?
The canonical SMILES for (2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide is CO[C@@H](C(=O)Nc1ccc(F)c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)c1C)c1ccccc1.
What is the InChIKey of (2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide?
The InChIKey is LCXVCZVJHDGBGT-AFMDSPMNSA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-19-17-31(15-16-32(19)28(34)22-11-7-8-12-22)18-23-20(2)25(14-13-24(23)29)30-27(33)26(35-3)21-9-5-4-6-10-21/h4-6,9-10,13-14,19,22,26H,7-8,11-12,15-18H2,1-3H3,(H,30,33)/t19-,26+/m0/s1.
What are the key properties of (2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide?
(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide has a molecular weight of 481.61 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide is sourced from PubChem (CID 118452302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).