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

C37H36F3N3O4 — CID 57496263

IUPAC3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1)c1cccc(C(=O)N2CCCC2C(=O)c2ccccc2)c1
InChIInChI=1S/C37H36F3N3O4/c38-37(39,40)30-17-7-12-26(20-30)23-41-24-33(44)31(21-25-10-3-1-4-11-25)42-35(46)28-15-8-16-29(22-28)36(47)43-19-9-18-32(43)34(45)27-13-5-2-6-14-27/h1-8,10-17,20,22,31-33,41,44H,9,18-19,21,23-24H2,(H,42,46)/t31-,32?,33-/m0/s1
InChIKeyCBFRRGJMAAMNFK-FKEPZKGNSA-N
MW643.71 g/mol
LogP5.68
Rot. Bonds12

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

3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 57496263) has the molecular formula C37H36F3N3O4 and a molecular weight of 643.71 g/mol. Its IUPAC name is 3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
PubChem CID57496263
Molecular FormulaC37H36F3N3O4
Molecular Weight643.71 g/mol
Exact Mass643.27
IUPAC Name3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1)c1cccc(C(=O)N2CCCC2C(=O)c2ccccc2)c1
InChIInChI=1S/C37H36F3N3O4/c38-37(39,40)30-17-7-12-26(20-30)23-41-24-33(44)31(21-25-10-3-1-4-11-25)42-35(46)28-15-8-16-29(22-28)36(47)43-19-9-18-32(43)34(45)27-13-5-2-6-14-27/h1-8,10-17,20,22,31-33,41,44H,9,18-19,21,23-24H2,(H,42,46)/t31-,32?,33-/m0/s1
InChIKeyCBFRRGJMAAMNFK-FKEPZKGNSA-N
XLogP5.68
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.71
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-2-benzylpyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 56847057
N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide
CID 123471860
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 68671146
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 68672455
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide
CID 68670938
3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride
CID 69360880
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 56847381
3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 68609723
5-(1,1-dioxothiazinan-2-yl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 129054433
3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 24794397
3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 57484589
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10008157

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The IUPAC name of 3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 57496263) is 3-(2-benzoylpyrrolidine-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-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The canonical SMILES for 3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1)c1cccc(C(=O)N2CCCC2C(=O)c2ccccc2)c1.
What is the InChIKey of 3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The InChIKey is CBFRRGJMAAMNFK-FKEPZKGNSA-N. The full InChI is InChI=1S/C37H36F3N3O4/c38-37(39,40)30-17-7-12-26(20-30)23-41-24-33(44)31(21-25-10-3-1-4-11-25)42-35(46)28-15-8-16-29(22-28)36(47)43-19-9-18-32(43)34(45)27-13-5-2-6-14-27/h1-8,10-17,20,22,31-33,41,44H,9,18-19,21,23-24H2,(H,42,46)/t31-,32?,33-/m0/s1.
What are the key properties of 3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 643.71 g/mol, XLogP of 5.68, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 57496263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).