N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide

C21H24F3N5O2S — CID 169192448

IUPACN-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide
SMILESCN(SN1CCCCC1C(=O)NCC(=O)NCc1cccnc1)c1c(F)cc(F)cc1F
InChIInChI=1S/C21H24F3N5O2S/c1-28(20-16(23)9-15(22)10-17(20)24)32-29-8-3-2-6-18(29)21(31)27-13-19(30)26-12-14-5-4-7-25-11-14/h4-5,7,9-11,18H,2-3,6,8,12-13H2,1H3,(H,26,30)(H,27,31)
InChIKeyZFMTXQSRYJCYEG-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.79
Rot. Bonds8

About N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide

N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide (PubChem CID 169192448) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide
PubChem CID169192448
Molecular FormulaC21H24F3N5O2S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC NameN-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide
SMILESCN(SN1CCCCC1C(=O)NCC(=O)NCc1cccnc1)c1c(F)cc(F)cc1F
InChIInChI=1S/C21H24F3N5O2S/c1-28(20-16(23)9-15(22)10-17(20)24)32-29-8-3-2-6-18(29)21(31)27-13-19(30)26-12-14-5-4-7-25-11-14/h4-5,7,9-11,18H,2-3,6,8,12-13H2,1H3,(H,26,30)(H,27,31)
InChIKeyZFMTXQSRYJCYEG-UHFFFAOYSA-N
XLogP2.79
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
CID 169192486
N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane
CID 169192517
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide
CID 169192491
2-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 71988848
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate
CID 169192376
3-oxo-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylpropanamide
CID 108941959
1-N,1-N-dimethyl-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 47028623
3-(cyclopentylamino)-N-(pyridin-3-ylmethyl)propanamide
CID 109013619
(2S)-1-(4-bromophenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 30260766
1-[(4-fluoronaphthalen-1-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 167936968

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide?
The IUPAC name of N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide (CID 169192448) is N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide.
What is the SMILES notation for N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide?
The canonical SMILES for N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide is CN(SN1CCCCC1C(=O)NCC(=O)NCc1cccnc1)c1c(F)cc(F)cc1F.
What is the InChIKey of N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide?
The InChIKey is ZFMTXQSRYJCYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c1-28(20-16(23)9-15(22)10-17(20)24)32-29-8-3-2-6-18(29)21(31)27-13-19(30)26-12-14-5-4-7-25-11-14/h4-5,7,9-11,18H,2-3,6,8,12-13H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide?
N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide is sourced from PubChem (CID 169192448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).