2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C23H24Cl2F3N3O — CID 44548692

IUPAC2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H24Cl2F3N3O/c24-16-3-4-20(21(25)13-16)22(32)29-17-11-15(23(26,27)28)12-19(14-17)31-9-5-18(6-10-31)30-7-1-2-8-30/h3-4,11-14,18H,1-2,5-10H2,(H,29,32)
InChIKeyOBPJKIJNYPANKX-UHFFFAOYSA-N
MW486.37 g/mol
LogP6.33
Rot. Bonds4

About 2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 44548692) has the molecular formula C23H24Cl2F3N3O and a molecular weight of 486.37 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID44548692
Molecular FormulaC23H24Cl2F3N3O
Molecular Weight486.37 g/mol
Exact Mass485.12
IUPAC Name2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H24Cl2F3N3O/c24-16-3-4-20(21(25)13-16)22(32)29-17-11-15(23(26,27)28)12-19(14-17)31-9-5-18(6-10-31)30-7-1-2-8-30/h3-4,11-14,18H,1-2,5-10H2,(H,29,32)
InChIKeyOBPJKIJNYPANKX-UHFFFAOYSA-N
XLogP6.33
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.37
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 44548692) is 2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OBPJKIJNYPANKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2F3N3O/c24-16-3-4-20(21(25)13-16)22(32)29-17-11-15(23(26,27)28)12-19(14-17)31-9-5-18(6-10-31)30-7-1-2-8-30/h3-4,11-14,18H,1-2,5-10H2,(H,29,32).
What are the key properties of 2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 486.37 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44548692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).