N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide

C25H31F3N4O4S — CID 169192491

IUPACN-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide
SMILESCC(C)CC(NC(=O)C1CCCCN1S(=O)(=O)Cc1c(F)cc(F)cc1F)C(=O)NCc1cccnc1
InChIInChI=1S/C25H31F3N4O4S/c1-16(2)10-22(24(33)30-14-17-6-5-8-29-13-17)31-25(34)23-7-3-4-9-32(23)37(35,36)15-19-20(27)11-18(26)12-21(19)28/h5-6,8,11-13,16,22-23H,3-4,7,9-10,14-15H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyWEADYDLGSJEAMU-UHFFFAOYSA-N
MW540.61 g/mol
LogP3.03
Rot. Bonds10

About N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide

N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide (PubChem CID 169192491) has the molecular formula C25H31F3N4O4S and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide
PubChem CID169192491
Molecular FormulaC25H31F3N4O4S
Molecular Weight540.61 g/mol
Exact Mass540.20
IUPAC NameN-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide
SMILESCC(C)CC(NC(=O)C1CCCCN1S(=O)(=O)Cc1c(F)cc(F)cc1F)C(=O)NCc1cccnc1
InChIInChI=1S/C25H31F3N4O4S/c1-16(2)10-22(24(33)30-14-17-6-5-8-29-13-17)31-25(34)23-7-3-4-9-32(23)37(35,36)15-19-20(27)11-18(26)12-21(19)28/h5-6,8,11-13,16,22-23H,3-4,7,9-10,14-15H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyWEADYDLGSJEAMU-UHFFFAOYSA-N
XLogP3.03
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
CID 169192375
1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
CID 169192486
[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate
CID 169192420
[1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate
CID 169192470
tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate
CID 169192376
(2S)-2-(2,2-dimethylpropanoylamino)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 110351478
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane
CID 169192361
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide
CID 41024865
(2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 40696797
N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-(2,4,6-trifluoro-N-methylanilino)sulfanylpiperidine-2-carboxamide
CID 169192448
(2S)-1-(4-bromophenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 30260766
1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 73401850

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide?
The IUPAC name of N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide (CID 169192491) is N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide.
What is the SMILES notation for N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide?
The canonical SMILES for N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide is CC(C)CC(NC(=O)C1CCCCN1S(=O)(=O)Cc1c(F)cc(F)cc1F)C(=O)NCc1cccnc1.
What is the InChIKey of N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide?
The InChIKey is WEADYDLGSJEAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O4S/c1-16(2)10-22(24(33)30-14-17-6-5-8-29-13-17)31-25(34)23-7-3-4-9-32(23)37(35,36)15-19-20(27)11-18(26)12-21(19)28/h5-6,8,11-13,16,22-23H,3-4,7,9-10,14-15H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide?
N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide is sourced from PubChem (CID 169192491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).