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

C26H24ClF3N2O3 — CID 44524348

IUPAC4-chloro-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(-c2ccc(CN3CCCC3)cc2)c1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23ClN2O.C2HF3O2/c25-22-12-10-20(11-13-22)24(28)26-23-5-3-4-21(16-23)19-8-6-18(7-9-19)17-27-14-1-2-15-27;3-2(4,5)1(6)7/h3-13,16H,1-2,14-15,17H2,(H,26,28);(H,6,7)
InChIKeyOHCUQYPYKNGOHC-UHFFFAOYSA-N
MW504.94 g/mol
LogP6.49
Rot. Bonds5

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

4-chloro-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524348) has the molecular formula C26H24ClF3N2O3 and a molecular weight of 504.94 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-chloro-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524348
Molecular FormulaC26H24ClF3N2O3
Molecular Weight504.94 g/mol
Exact Mass504.14
IUPAC Name4-chloro-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(-c2ccc(CN3CCCC3)cc2)c1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23ClN2O.C2HF3O2/c25-22-12-10-20(11-13-22)24(28)26-23-5-3-4-21(16-23)19-8-6-18(7-9-19)17-27-14-1-2-15-27;3-2(4,5)1(6)7/h3-13,16H,1-2,14-15,17H2,(H,26,28);(H,6,7)
InChIKeyOHCUQYPYKNGOHC-UHFFFAOYSA-N
XLogP6.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-chloro-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524348) is 4-chloro-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-chloro-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-chloro-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(-c2ccc(CN3CCCC3)cc2)c1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-chloro-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is OHCUQYPYKNGOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O.C2HF3O2/c25-22-12-10-20(11-13-22)24(28)26-23-5-3-4-21(16-23)19-8-6-18(7-9-19)17-27-14-1-2-15-27;3-2(4,5)1(6)7/h3-13,16H,1-2,14-15,17H2,(H,26,28);(H,6,7).
What are the key properties of 4-chloro-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
4-chloro-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 504.94 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).