3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

C23H18ClF4N3O4 — CID 146425888

IUPAC3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C1C(C23CC(C(=O)O)(C2)C3)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C23H18ClF4N3O4/c24-14-5-15(25)18(29-6-14)31-8-16(32)30(7-12-1-3-13(4-2-12)23(26,27)28)17(19(31)33)21-9-22(10-21,11-21)20(34)35/h1-6,17H,7-11H2,(H,34,35)
InChIKeyNMCIZWBAIKDCIP-UHFFFAOYSA-N
MW511.86 g/mol
LogP3.89
Rot. Bonds5

About 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 146425888) has the molecular formula C23H18ClF4N3O4 and a molecular weight of 511.86 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID146425888
Molecular FormulaC23H18ClF4N3O4
Molecular Weight511.86 g/mol
Exact Mass511.09
IUPAC Name3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C1C(C23CC(C(=O)O)(C2)C3)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C23H18ClF4N3O4/c24-14-5-15(25)18(29-6-14)31-8-16(32)30(7-12-1-3-13(4-2-12)23(26,27)28)17(19(31)33)21-9-22(10-21,11-21)20(34)35/h1-6,17H,7-11H2,(H,34,35)
InChIKeyNMCIZWBAIKDCIP-UHFFFAOYSA-N
XLogP3.89
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.86
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 146425888) is 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C1C(C23CC(C(=O)O)(C2)C3)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F.
What is the InChIKey of 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is NMCIZWBAIKDCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N3O4/c24-14-5-15(25)18(29-6-14)31-8-16(32)30(7-12-1-3-13(4-2-12)23(26,27)28)17(19(31)33)21-9-22(10-21,11-21)20(34)35/h1-6,17H,7-11H2,(H,34,35).
What are the key properties of 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 511.86 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 146425888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).