(4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine

C19H17F4N5 — CID 169001564

IUPAC(4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine
SMILESN[C@@H]1CCCc2c1nnn2-c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C19H17F4N5/c20-14-8-12(7-13(10-14)19(21,22)23)6-11-4-5-25-17(9-11)28-16-3-1-2-15(24)18(16)26-27-28/h4-5,7-10,15H,1-3,6,24H2/t15-/m1/s1
InChIKeyYJCGYDFRNVNCTF-OAHLLOKOSA-N
MW391.37 g/mol
LogP3.75
Rot. Bonds3

About (4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine

(4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine (PubChem CID 169001564) has the molecular formula C19H17F4N5 and a molecular weight of 391.37 g/mol. Its IUPAC name is (4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine.

Molecular Properties

Compound Name(4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine
PubChem CID169001564
Molecular FormulaC19H17F4N5
Molecular Weight391.37 g/mol
Exact Mass391.14
IUPAC Name(4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine
SMILESN[C@@H]1CCCc2c1nnn2-c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C19H17F4N5/c20-14-8-12(7-13(10-14)19(21,22)23)6-11-4-5-25-17(9-11)28-16-3-1-2-15(24)18(16)26-27-28/h4-5,7-10,15H,1-3,6,24H2/t15-/m1/s1
InChIKeyYJCGYDFRNVNCTF-OAHLLOKOSA-N
XLogP3.75
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine with MolForge

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Related Compounds

3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one
CID 170311847
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one
CID 162739813
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
CID 166732137
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide
CID 156852896
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide
CID 156852766
5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide
CID 167515447
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid
CID 156852723
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid
CID 156852733
tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium
CID 171615178
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
CID 156852785
N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide
CID 162739866
3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine
CID 162739870

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine?
The IUPAC name of (4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine (CID 169001564) is (4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine.
What is the SMILES notation for (4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine?
The canonical SMILES for (4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine is N[C@@H]1CCCc2c1nnn2-c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1.
What is the InChIKey of (4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine?
The InChIKey is YJCGYDFRNVNCTF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17F4N5/c20-14-8-12(7-13(10-14)19(21,22)23)6-11-4-5-25-17(9-11)28-16-3-1-2-15(24)18(16)26-27-28/h4-5,7-10,15H,1-3,6,24H2/t15-/m1/s1.
What are the key properties of (4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine?
(4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine has a molecular weight of 391.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine is sourced from PubChem (CID 169001564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).