2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide

C22H16F3N7 — CID 161136601

IUPAC2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide
SMILESNC(=Nc1nc(-c2ccncc2)nc(-c2ccccc2C(F)(F)F)n1)c1ccccc1N
InChIInChI=1S/C22H16F3N7/c23-22(24,25)16-7-3-1-5-14(16)20-30-19(13-9-11-28-12-10-13)31-21(32-20)29-18(27)15-6-2-4-8-17(15)26/h1-12H,26H2,(H2,27,29,30,31,32)
InChIKeyUMWODTZMHRWMTE-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.24
Rot. Bonds4

About 2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide

2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide (PubChem CID 161136601) has the molecular formula C22H16F3N7 and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide
PubChem CID161136601
Molecular FormulaC22H16F3N7
Molecular Weight435.41 g/mol
Exact Mass435.14
IUPAC Name2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide
SMILESNC(=Nc1nc(-c2ccncc2)nc(-c2ccccc2C(F)(F)F)n1)c1ccccc1N
InChIInChI=1S/C22H16F3N7/c23-22(24,25)16-7-3-1-5-14(16)20-30-19(13-9-11-28-12-10-13)31-21(32-20)29-18(27)15-6-2-4-8-17(15)26/h1-12H,26H2,(H2,27,29,30,31,32)
InChIKeyUMWODTZMHRWMTE-UHFFFAOYSA-N
XLogP4.24
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide
CID 162578271
2-amino-N'-[4-aminooxy-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]benzenecarboximidamide
CID 146968394
2-amino-5-fluoro-N'-[2-[2-(trifluoromethyl)phenyl]-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]benzenecarboximidamide
CID 142125600
N-(2-ethyl-3-phenyl-2H-pyrrol-5-yl)-4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 142125974
6-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 23311136
5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 62202485
4-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 50994110
5-pyridin-4-yl-2-(trifluoromethyl)aniline
CID 46317171
3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 69026601
N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 50898222
2-aminobenzoic acid;4-phenylpyridine
CID 139196914
4-[2-iodo-3-(trifluoromethyl)phenyl]pyridine
CID 46315883

Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide?
The IUPAC name of 2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide (CID 161136601) is 2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide?
The canonical SMILES for 2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide is NC(=Nc1nc(-c2ccncc2)nc(-c2ccccc2C(F)(F)F)n1)c1ccccc1N.
What is the InChIKey of 2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide?
The InChIKey is UMWODTZMHRWMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7/c23-22(24,25)16-7-3-1-5-14(16)20-30-19(13-9-11-28-12-10-13)31-21(32-20)29-18(27)15-6-2-4-8-17(15)26/h1-12H,26H2,(H2,27,29,30,31,32).
What are the key properties of 2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide?
2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide has a molecular weight of 435.41 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 161136601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).