1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide

C16H21ClF3N4O2+ — CID 9224662

IUPAC1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
SMILESCCNC(=O)CNC(=O)C1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H20ClF3N4O2/c1-2-21-13(25)9-23-15(26)10-3-5-24(6-4-10)14-12(17)7-11(8-22-14)16(18,19)20/h7-8,10H,2-6,9H2,1H3,(H,21,25)(H,23,26)/p+1
InChIKeyOBZMUZLLDNKMML-UHFFFAOYSA-O
MW393.82 g/mol
LogP1.64
Rot. Bonds5

About 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide

1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 9224662) has the molecular formula C16H21ClF3N4O2+ and a molecular weight of 393.82 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
PubChem CID9224662
Molecular FormulaC16H21ClF3N4O2+
Molecular Weight393.82 g/mol
Exact Mass393.13
IUPAC Name1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
SMILESCCNC(=O)CNC(=O)C1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H20ClF3N4O2/c1-2-21-13(25)9-23-15(26)10-3-5-24(6-4-10)14-12(17)7-11(8-22-14)16(18,19)20/h7-8,10H,2-6,9H2,1H3,(H,21,25)(H,23,26)/p+1
InChIKeyOBZMUZLLDNKMML-UHFFFAOYSA-O
XLogP1.64
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 9272851
2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8908437
(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate
CID 7222243
benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate
CID 26262954
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55949151
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[3-(ethylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 55724053
1-(benzenesulfonyl)-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 18110259
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 167981659
1-(3,4-dichlorobenzoyl)-N-[2-(ethylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 55633427
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 24680931
N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide
CID 7222253
1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 6934206

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide (CID 9224662) is 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide is CCNC(=O)CNC(=O)C1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is OBZMUZLLDNKMML-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20ClF3N4O2/c1-2-21-13(25)9-23-15(26)10-3-5-24(6-4-10)14-12(17)7-11(8-22-14)16(18,19)20/h7-8,10H,2-6,9H2,1H3,(H,21,25)(H,23,26)/p+1.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide?
1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 393.82 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 9224662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).