N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide

C36H41ClF3N5O3 — CID 58817369

IUPACN-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
SMILESO=C(CC1NCc2ccccc21)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2O[C@H]2CCCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C36H41ClF3N5O3/c37-27-13-11-25(12-14-27)20-31(42-34(46)21-30-29-8-2-1-6-26(29)22-41-30)35(47)45-18-16-44(17-19-45)32-9-3-4-10-33(32)48-28-7-5-15-43(23-28)24-36(38,39)40/h1-4,6,8-14,28,30-31,41H,5,7,15-24H2,(H,42,46)/t28-,30?,31+/m0/s1
InChIKeyFTUFVELENGFQHE-GZVOXYEFSA-N
MW684.20 g/mol
LogP5.36
Rot. Bonds10

About N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide

N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide (PubChem CID 58817369) has the molecular formula C36H41ClF3N5O3 and a molecular weight of 684.20 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
PubChem CID58817369
Molecular FormulaC36H41ClF3N5O3
Molecular Weight684.20 g/mol
Exact Mass683.29
IUPAC NameN-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
SMILESO=C(CC1NCc2ccccc21)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2O[C@H]2CCCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C36H41ClF3N5O3/c37-27-13-11-25(12-14-27)20-31(42-34(46)21-30-29-8-2-1-6-26(29)22-41-30)35(47)45-18-16-44(17-19-45)32-9-3-4-10-33(32)48-28-7-5-15-43(23-28)24-36(38,39)40/h1-4,6,8-14,28,30-31,41H,5,7,15-24H2,(H,42,46)/t28-,30?,31+/m0/s1
InChIKeyFTUFVELENGFQHE-GZVOXYEFSA-N
XLogP5.36
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.20
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?
The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide (CID 58817369) is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide.
What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?
The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide is O=C(CC1NCc2ccccc21)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2O[C@H]2CCCN(CC(F)(F)F)C2)CC1.
What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?
The InChIKey is FTUFVELENGFQHE-GZVOXYEFSA-N. The full InChI is InChI=1S/C36H41ClF3N5O3/c37-27-13-11-25(12-14-27)20-31(42-34(46)21-30-29-8-2-1-6-26(29)22-41-30)35(47)45-18-16-44(17-19-45)32-9-3-4-10-33(32)48-28-7-5-15-43(23-28)24-36(38,39)40/h1-4,6,8-14,28,30-31,41H,5,7,15-24H2,(H,42,46)/t28-,30?,31+/m0/s1.
What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide has a molecular weight of 684.20 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide is sourced from PubChem (CID 58817369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).