N-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide

C20H20F3N7O — CID 142821711

IUPACN-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide
SMILESN#C/N=C(\N)N1CCC(CNC(=O)c2cnccn2)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H20F3N7O/c21-20(22,23)15-3-1-2-14(10-15)19(4-8-30(9-5-19)18(25)29-13-24)12-28-17(31)16-11-26-6-7-27-16/h1-3,6-7,10-11H,4-5,8-9,12H2,(H2,25,29)(H,28,31)
InChIKeyJMLZLARXDLLQSR-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.05
Rot. Bonds4

About N-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide

N-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide (PubChem CID 142821711) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide
PubChem CID142821711
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC NameN-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide
SMILESN#C/N=C(\N)N1CCC(CNC(=O)c2cnccn2)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H20F3N7O/c21-20(22,23)15-3-1-2-14(10-15)19(4-8-30(9-5-19)18(25)29-13-24)12-28-17(31)16-11-26-6-7-27-16/h1-3,6-7,10-11H,4-5,8-9,12H2,(H2,25,29)(H,28,31)
InChIKeyJMLZLARXDLLQSR-UHFFFAOYSA-N
XLogP2.05
TPSA120.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide (CID 142821711) is N-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide is N#C/N=C(\N)N1CCC(CNC(=O)c2cnccn2)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is JMLZLARXDLLQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O/c21-20(22,23)15-3-1-2-14(10-15)19(4-8-30(9-5-19)18(25)29-13-24)12-28-17(31)16-11-26-6-7-27-16/h1-3,6-7,10-11H,4-5,8-9,12H2,(H2,25,29)(H,28,31).
What are the key properties of N-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide?
N-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 142821711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).