3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

C72H84F6N6O6 — CID 90254735

IUPAC3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCC(=O)N1CCC[C@@H]1c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2CCCC2)c1.CC(=O)N1CCC[C@H]1c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2CCCC2)c1
InChIInChI=1S/2C36H42F3N3O3/c2*1-24(43)42-16-8-15-33(42)29-19-28(27-12-5-6-13-27)20-30(21-29)35(45)41-32(18-25-9-3-2-4-10-25)34(44)23-40-22-26-11-7-14-31(17-26)36(37,38)39/h2*2-4,7,9-11,14,17,19-21,27,32-34,40,44H,5-6,8,12-13,15-16,18,22-23H2,1H3,(H,41,45)/t32-,33+,34+;32-,33-,34+/m00/s1
InChIKeyNQWJPSPGWIDTHE-AXPJKZMISA-N
MW1243.49 g/mol
LogP13.08
Rot. Bonds22

About 3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 90254735) has the molecular formula C72H84F6N6O6 and a molecular weight of 1243.49 g/mol. Its IUPAC name is 3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
PubChem CID90254735
Molecular FormulaC72H84F6N6O6
Molecular Weight1243.49 g/mol
Exact Mass1242.64
IUPAC Name3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCC(=O)N1CCC[C@@H]1c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2CCCC2)c1.CC(=O)N1CCC[C@H]1c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2CCCC2)c1
InChIInChI=1S/2C36H42F3N3O3/c2*1-24(43)42-16-8-15-33(42)29-19-28(27-12-5-6-13-27)20-30(21-29)35(45)41-32(18-25-9-3-2-4-10-25)34(44)23-40-22-26-11-7-14-31(17-26)36(37,38)39/h2*2-4,7,9-11,14,17,19-21,27,32-34,40,44H,5-6,8,12-13,15-16,18,22-23H2,1H3,(H,41,45)/t32-,33+,34+;32-,33-,34+/m00/s1
InChIKeyNQWJPSPGWIDTHE-AXPJKZMISA-N
XLogP13.08
TPSA163.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.49
LogP ≤ 513.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The IUPAC name of 3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 90254735) is 3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The canonical SMILES for 3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is CC(=O)N1CCC[C@@H]1c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2CCCC2)c1.CC(=O)N1CCC[C@H]1c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2CCCC2)c1.
What is the InChIKey of 3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The InChIKey is NQWJPSPGWIDTHE-AXPJKZMISA-N. The full InChI is InChI=1S/2C36H42F3N3O3/c2*1-24(43)42-16-8-15-33(42)29-19-28(27-12-5-6-13-27)20-30(21-29)35(45)41-32(18-25-9-3-2-4-10-25)34(44)23-40-22-26-11-7-14-31(17-26)36(37,38)39/h2*2-4,7,9-11,14,17,19-21,27,32-34,40,44H,5-6,8,12-13,15-16,18,22-23H2,1H3,(H,41,45)/t32-,33+,34+;32-,33-,34+/m00/s1.
What are the key properties of 3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 1243.49 g/mol, XLogP of 13.08, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;3-[(2R)-1-acetylpyrrolidin-2-yl]-5-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 90254735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).