3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C27H24F3N3O3 — CID 44524388

IUPAC3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(C(=O)Nc2cccc(-c3ccc(CN4CCCC4)cc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N3O.C2HF3O2/c26-17-20-5-3-7-23(15-20)25(29)27-24-8-4-6-22(16-24)21-11-9-19(10-12-21)18-28-13-1-2-14-28;3-2(4,5)1(6)7/h3-12,15-16H,1-2,13-14,18H2,(H,27,29);(H,6,7)
InChIKeyXCJRKIHLPLZARU-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.71
Rot. Bonds5

About 3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524388) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524388
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(C(=O)Nc2cccc(-c3ccc(CN4CCCC4)cc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N3O.C2HF3O2/c26-17-20-5-3-7-23(15-20)25(29)27-24-8-4-6-22(16-24)21-11-9-19(10-12-21)18-28-13-1-2-14-28;3-2(4,5)1(6)7/h3-12,15-16H,1-2,13-14,18H2,(H,27,29);(H,6,7)
InChIKeyXCJRKIHLPLZARU-UHFFFAOYSA-N
XLogP5.71
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524388) is 3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is N#Cc1cccc(C(=O)Nc2cccc(-c3ccc(CN4CCCC4)cc3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is XCJRKIHLPLZARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O.C2HF3O2/c26-17-20-5-3-7-23(15-20)25(29)27-24-8-4-6-22(16-24)21-11-9-19(10-12-21)18-28-13-1-2-14-28;3-2(4,5)1(6)7/h3-12,15-16H,1-2,13-14,18H2,(H,27,29);(H,6,7).
What are the key properties of 3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 495.50 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).