[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate

C23H24ClF3N4O3 — CID 69172741

IUPAC[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(c1ccc(Cl)cc1)N1CCC(NC2CN(c3ccccn3)CC2OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H24ClF3N4O3/c24-16-6-4-15(5-7-16)21(32)30-11-8-17(9-12-30)29-18-13-31(20-3-1-2-10-28-20)14-19(18)34-22(33)23(25,26)27/h1-7,10,17-19,29H,8-9,11-14H2
InChIKeyUZEKHHMAFSAMQJ-UHFFFAOYSA-N
MW496.92 g/mol
LogP3.29
Rot. Bonds5

About [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate

[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 69172741) has the molecular formula C23H24ClF3N4O3 and a molecular weight of 496.92 g/mol. Its IUPAC name is [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID69172741
Molecular FormulaC23H24ClF3N4O3
Molecular Weight496.92 g/mol
Exact Mass496.15
IUPAC Name[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(c1ccc(Cl)cc1)N1CCC(NC2CN(c3ccccn3)CC2OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H24ClF3N4O3/c24-16-6-4-15(5-7-16)21(32)30-11-8-17(9-12-30)29-18-13-31(20-3-1-2-10-28-20)14-19(18)34-22(33)23(25,26)27/h1-7,10,17-19,29H,8-9,11-14H2
InChIKeyUZEKHHMAFSAMQJ-UHFFFAOYSA-N
XLogP3.29
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.92
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 69172741) is [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate is O=C(c1ccc(Cl)cc1)N1CCC(NC2CN(c3ccccn3)CC2OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is UZEKHHMAFSAMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3/c24-16-6-4-15(5-7-16)21(32)30-11-8-17(9-12-30)29-18-13-31(20-3-1-2-10-28-20)14-19(18)34-22(33)23(25,26)27/h1-7,10,17-19,29H,8-9,11-14H2.
What are the key properties of [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 496.92 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69172741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).