6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid

C20H20ClF2N3O3 — CID 23626000

IUPAC6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C20H20ClF2N3O3/c21-16-9-13(2-4-17(16)22)18(27)26-7-5-20(23,6-8-26)12-24-11-15-3-1-14(10-25-15)19(28)29/h1-4,9-10,24H,5-8,11-12H2,(H,28,29)
InChIKeySIDMXIZFPRSMBL-UHFFFAOYSA-N
MW423.85 g/mol
LogP3.31
Rot. Bonds6

About 6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid

6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid (PubChem CID 23626000) has the molecular formula C20H20ClF2N3O3 and a molecular weight of 423.85 g/mol. Its IUPAC name is 6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid
PubChem CID23626000
Molecular FormulaC20H20ClF2N3O3
Molecular Weight423.85 g/mol
Exact Mass423.12
IUPAC Name6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C20H20ClF2N3O3/c21-16-9-13(2-4-17(16)22)18(27)26-7-5-20(23,6-8-26)12-24-11-15-3-1-14(10-25-15)19(28)29/h1-4,9-10,24H,5-8,11-12H2,(H,28,29)
InChIKeySIDMXIZFPRSMBL-UHFFFAOYSA-N
XLogP3.31
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid (CID 23626000) is 6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1.
What is the InChIKey of 6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid?
The InChIKey is SIDMXIZFPRSMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O3/c21-16-9-13(2-4-17(16)22)18(27)26-7-5-20(23,6-8-26)12-24-11-15-3-1-14(10-25-15)19(28)29/h1-4,9-10,24H,5-8,11-12H2,(H,28,29).
What are the key properties of 6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid?
6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid has a molecular weight of 423.85 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 23626000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).