4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide

C21H22F3N5O2 — CID 144713399

IUPAC4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESN#CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(F)(F)F)cc2)CCC(O)CC1
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)13-1-3-14(4-2-13)28-18(26)17-16(7-12-27-19(17)31)29-20(10-11-25)8-5-15(30)6-9-20/h1-4,7,12,15,30H,5-6,8-10H2,(H2,26,28)(H2,27,29,31)
InChIKeyYVIZPWSCXKQLFO-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.43
Rot. Bonds5

About 4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide

4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 144713399) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID144713399
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESN#CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(F)(F)F)cc2)CCC(O)CC1
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)13-1-3-14(4-2-13)28-18(26)17-16(7-12-27-19(17)31)29-20(10-11-25)8-5-15(30)6-9-20/h1-4,7,12,15,30H,5-6,8-10H2,(H2,26,28)(H2,27,29,31)
InChIKeyYVIZPWSCXKQLFO-UHFFFAOYSA-N
XLogP3.43
TPSA127.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide (CID 144713399) is 4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide is N#CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(F)(F)F)cc2)CCC(O)CC1.
What is the InChIKey of 4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is YVIZPWSCXKQLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c22-21(23,24)13-1-3-14(4-2-13)28-18(26)17-16(7-12-27-19(17)31)29-20(10-11-25)8-5-15(30)6-9-20/h1-4,7,12,15,30H,5-6,8-10H2,(H2,26,28)(H2,27,29,31).
What are the key properties of 4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 433.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).