4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide

C20H18F4N4O — CID 169319855

IUPAC4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
SMILES[C-]#[N+]c1ccc(N2CCC(F)(C(=O)Nc3ccc(C)cn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C20H18F4N4O/c1-13-3-6-17(26-12-13)27-18(29)19(21)7-9-28(10-8-19)14-4-5-16(25-2)15(11-14)20(22,23)24/h3-6,11-12H,7-10H2,1H3,(H,26,27,29)
InChIKeyCETGSZQYZHIOOS-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.91
Rot. Bonds3

About 4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide

4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide (PubChem CID 169319855) has the molecular formula C20H18F4N4O and a molecular weight of 406.38 g/mol. Its IUPAC name is 4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
PubChem CID169319855
Molecular FormulaC20H18F4N4O
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC Name4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
SMILES[C-]#[N+]c1ccc(N2CCC(F)(C(=O)Nc3ccc(C)cn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C20H18F4N4O/c1-13-3-6-17(26-12-13)27-18(29)19(21)7-9-28(10-8-19)14-4-5-16(25-2)15(11-14)20(22,23)24/h3-6,11-12H,7-10H2,1H3,(H,26,27,29)
InChIKeyCETGSZQYZHIOOS-UHFFFAOYSA-N
XLogP4.91
TPSA49.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 169319579
N-[5-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 169319851
N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 169319753
N-(5-methyl-2-pyridinyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 163896529
1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
CID 169319585
tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 169319814
tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169319800
N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 169319803
N-[5-[3-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 169319593
N-[5-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 169319790
2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 140734922
N-(5-methyl-2-pyridinyl)-3,5-bis(trifluoromethyl)benzamide
CID 43016681

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide?
The IUPAC name of 4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide (CID 169319855) is 4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide?
The canonical SMILES for 4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide is [C-]#[N+]c1ccc(N2CCC(F)(C(=O)Nc3ccc(C)cn3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide?
The InChIKey is CETGSZQYZHIOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O/c1-13-3-6-17(26-12-13)27-18(29)19(21)7-9-28(10-8-19)14-4-5-16(25-2)15(11-14)20(22,23)24/h3-6,11-12H,7-10H2,1H3,(H,26,27,29).
What are the key properties of 4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide?
4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide has a molecular weight of 406.38 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 169319855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).