N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide

C20H23ClF3N5O2 — CID 118023707

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide
SMILESCCN(C(=O)C1CCN(C(=O)CCC(F)(F)F)CC1)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C20H23ClF3N5O2/c1-2-28(16-13-29(26-18(16)21)15-4-3-9-25-12-15)19(31)14-6-10-27(11-7-14)17(30)5-8-20(22,23)24/h3-4,9,12-14H,2,5-8,10-11H2,1H3
InChIKeyAYEGWILLOSQFNR-UHFFFAOYSA-N
MW457.88 g/mol
LogP3.85
Rot. Bonds6

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide (PubChem CID 118023707) has the molecular formula C20H23ClF3N5O2 and a molecular weight of 457.88 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide
PubChem CID118023707
Molecular FormulaC20H23ClF3N5O2
Molecular Weight457.88 g/mol
Exact Mass457.15
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide
SMILESCCN(C(=O)C1CCN(C(=O)CCC(F)(F)F)CC1)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C20H23ClF3N5O2/c1-2-28(16-13-29(26-18(16)21)15-4-3-9-25-12-15)19(31)14-6-10-27(11-7-14)17(30)5-8-20(22,23)24/h3-4,9,12-14H,2,5-8,10-11H2,1H3
InChIKeyAYEGWILLOSQFNR-UHFFFAOYSA-N
XLogP3.85
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide (CID 118023707) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide is CCN(C(=O)C1CCN(C(=O)CCC(F)(F)F)CC1)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide?
The InChIKey is AYEGWILLOSQFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N5O2/c1-2-28(16-13-29(26-18(16)21)15-4-3-9-25-12-15)19(31)14-6-10-27(11-7-14)17(30)5-8-20(22,23)24/h3-4,9,12-14H,2,5-8,10-11H2,1H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide has a molecular weight of 457.88 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 118023707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).