3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

C38H40F3N3O3 — CID 57496255

IUPAC3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCC1=CC(=C(C=C1)C2CCCN2C(=O)C3=CC=CC(=C3)C(=O)N[C@@H](CC4=CC=CC=C4)[C@H](CNCC5=CC(=CC=C5)C(F)(F)F)O)C
InChIInChI=1S/C38H40F3N3O3/c1-25-16-17-32(26(2)19-25)34-15-8-18-44(34)37(47)30-13-7-12-29(22-30)36(46)43-33(21-27-9-4-3-5-10-27)35(45)24-42-23-28-11-6-14-31(20-28)38(39,40)41/h3-7,9-14,16-17,19-20,22,33-35,42,45H,8,15,18,21,23-24H2,1-2H3,(H,43,46)/t33-,34?,35-/m0/s1
InChIKeyOKRZSWUGVNVQTE-LZSYXLHYSA-N
MW643.70 g/mol
LogP6.80
Rot. Bonds11

About 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 57496255) has the molecular formula C38H40F3N3O3 and a molecular weight of 643.70 g/mol. Its IUPAC name is 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
PubChem CID57496255
Molecular FormulaC38H40F3N3O3
Molecular Weight643.70 g/mol
Exact Mass643.30
IUPAC Name3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCC1=CC(=C(C=C1)C2CCCN2C(=O)C3=CC=CC(=C3)C(=O)N[C@@H](CC4=CC=CC=C4)[C@H](CNCC5=CC(=CC=C5)C(F)(F)F)O)C
InChIInChI=1S/C38H40F3N3O3/c1-25-16-17-32(26(2)19-25)34-15-8-18-44(34)37(47)30-13-7-12-29(22-30)36(46)43-33(21-27-9-4-3-5-10-27)35(45)24-42-23-28-11-6-14-31(20-28)38(39,40)41/h3-7,9-14,16-17,19-20,22,33-35,42,45H,8,15,18,21,23-24H2,1-2H3,(H,43,46)/t33-,34?,35-/m0/s1
InChIKeyOKRZSWUGVNVQTE-LZSYXLHYSA-N
XLogP6.80
TPSA81.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity1000

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.70
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The IUPAC name of 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 57496255) is 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The canonical SMILES for 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is CC1=CC(=C(C=C1)C2CCCN2C(=O)C3=CC=CC(=C3)C(=O)N[C@@H](CC4=CC=CC=C4)[C@H](CNCC5=CC(=CC=C5)C(F)(F)F)O)C.
What is the InChIKey of 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The InChIKey is OKRZSWUGVNVQTE-LZSYXLHYSA-N. The full InChI is InChI=1S/C38H40F3N3O3/c1-25-16-17-32(26(2)19-25)34-15-8-18-44(34)37(47)30-13-7-12-29(22-30)36(46)43-33(21-27-9-4-3-5-10-27)35(45)24-42-23-28-11-6-14-31(20-28)38(39,40)41/h3-7,9-14,16-17,19-20,22,33-35,42,45H,8,15,18,21,23-24H2,1-2H3,(H,43,46)/t33-,34?,35-/m0/s1.
What are the key properties of 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 643.70 g/mol, XLogP of 6.80, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 57496255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).