(3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C21H30F4N4O2 — CID 59108712

IUPAC(3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCC(C)(CNC(=O)C(C)(C)N1CCC[C@H](C(=O)NCC(F)(F)F)C1)c1cncc(F)c1
InChIInChI=1S/C21H30F4N4O2/c1-19(2,15-8-16(22)10-26-9-15)12-28-18(31)20(3,4)29-7-5-6-14(11-29)17(30)27-13-21(23,24)25/h8-10,14H,5-7,11-13H2,1-4H3,(H,27,30)(H,28,31)/t14-/m0/s1
InChIKeyWIIHQFNOWDYNFM-AWEZNQCLSA-N
MW446.49 g/mol
LogP2.78
Rot. Bonds7

About (3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

(3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 59108712) has the molecular formula C21H30F4N4O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is (3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID59108712
Molecular FormulaC21H30F4N4O2
Molecular Weight446.49 g/mol
Exact Mass446.23
IUPAC Name(3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCC(C)(CNC(=O)C(C)(C)N1CCC[C@H](C(=O)NCC(F)(F)F)C1)c1cncc(F)c1
InChIInChI=1S/C21H30F4N4O2/c1-19(2,15-8-16(22)10-26-9-15)12-28-18(31)20(3,4)29-7-5-6-14(11-29)17(30)27-13-21(23,24)25/h8-10,14H,5-7,11-13H2,1-4H3,(H,27,30)(H,28,31)/t14-/m0/s1
InChIKeyWIIHQFNOWDYNFM-AWEZNQCLSA-N
XLogP2.78
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide with MolForge

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Related Compounds

2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(3-methylpyridin-4-yl)methyl]acetamide
CID 16187813
2-[1-(3,4-difluorobenzyl)-3-oxopiperazin-2-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
CID 16191289
(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide
CID 57401197
2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 164611191
N'-(4-Fluorophenyl)-N-[2-(4-methylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017547
N-(Cyclohexylcarbamoyl-pyridin-4-yl-methyl)-2,2,2-trifluoro-N-isopropyl-acetamide
CID 3216344
N-sec-Butyl-N-(cyclohexylcarbamoyl-pyridin-4-yl-methyl)-2,2,2-trifluoro-acetamide
CID 3216352
2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 16187800
N-(2,6-difluoro-3-methylbenzyl)-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide
CID 24794347
N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylacetamide
CID 164930535
N-[2-(Dimethylamino)ethyl]-N'-{2-[4-(4-fluorophenyl)piperazin-1-YL]-2-(pyridin-3-YL)ethyl}ethanediamide
CID 16017451
1-[2-(3-fluorophenyl)ethyl]-N-[(3-methyl-2-pyridinyl)methyl]-6-oxopiperidine-3-carboxamide
CID 24792959

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 59108712) is (3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is CC(C)(CNC(=O)C(C)(C)N1CCC[C@H](C(=O)NCC(F)(F)F)C1)c1cncc(F)c1.
What is the InChIKey of (3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is WIIHQFNOWDYNFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H30F4N4O2/c1-19(2,15-8-16(22)10-26-9-15)12-28-18(31)20(3,4)29-7-5-6-14(11-29)17(30)27-13-21(23,24)25/h8-10,14H,5-7,11-13H2,1-4H3,(H,27,30)(H,28,31)/t14-/m0/s1.
What are the key properties of (3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
(3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 446.49 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 59108712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).