N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C35H35F3N4O2 — CID 58741414

IUPACN-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCCNC(=O)C(c1ccccc1)N1CCC(Nc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C35H35F3N4O2/c1-2-21-39-34(44)32(25-8-4-3-5-9-25)42-22-20-29(23-42)40-27-16-18-28(19-17-27)41-33(43)31-11-7-6-10-30(31)24-12-14-26(15-13-24)35(36,37)38/h3-19,29,32,40H,2,20-23H2,1H3,(H,39,44)(H,41,43)
InChIKeySGJLPQZTYDMYPY-UHFFFAOYSA-N
MW600.69 g/mol
LogP7.38
Rot. Bonds10

About N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 58741414) has the molecular formula C35H35F3N4O2 and a molecular weight of 600.69 g/mol. Its IUPAC name is N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID58741414
Molecular FormulaC35H35F3N4O2
Molecular Weight600.69 g/mol
Exact Mass600.27
IUPAC NameN-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCCNC(=O)C(c1ccccc1)N1CCC(Nc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C35H35F3N4O2/c1-2-21-39-34(44)32(25-8-4-3-5-9-25)42-22-20-29(23-42)40-27-16-18-28(19-17-27)41-33(43)31-11-7-6-10-30(31)24-12-14-26(15-13-24)35(36,37)38/h3-19,29,32,40H,2,20-23H2,1H3,(H,39,44)(H,41,43)
InChIKeySGJLPQZTYDMYPY-UHFFFAOYSA-N
XLogP7.38
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 58741414) is N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is CCCNC(=O)C(c1ccccc1)N1CCC(Nc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)C1.
What is the InChIKey of N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SGJLPQZTYDMYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O2/c1-2-21-39-34(44)32(25-8-4-3-5-9-25)42-22-20-29(23-42)40-27-16-18-28(19-17-27)41-33(43)31-11-7-6-10-30(31)24-12-14-26(15-13-24)35(36,37)38/h3-19,29,32,40H,2,20-23H2,1H3,(H,39,44)(H,41,43).
What are the key properties of N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 600.69 g/mol, XLogP of 7.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58741414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).