N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen

C20H21F4N5 — CID 158759187

IUPACN-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
SMILES[2H]C1([2H])N(c2cc(Nc3ncn(-c4cccc(F)c4)n3)cc(C(F)(F)F)c2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].[H][H]
InChIInChI=1S/C20H19F4N5.H2/c21-15-5-4-6-17(11-15)29-13-25-19(27-29)26-16-9-14(20(22,23)24)10-18(12-16)28-7-2-1-3-8-28;/h4-6,9-13H,1-3,7-8H2,(H,26,27);1H/i1D2,2D2,3D2,7D2,8D2;
InChIKeyIOLIHGKPXSGRRS-YAXTXBKCSA-N
MW417.48 g/mol
LogP5.41
Rot. Bonds4

About N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen

N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen (PubChem CID 158759187) has the molecular formula C20H21F4N5 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
PubChem CID158759187
Molecular FormulaC20H21F4N5
Molecular Weight417.48 g/mol
Exact Mass417.24
IUPAC NameN-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
SMILES[2H]C1([2H])N(c2cc(Nc3ncn(-c4cccc(F)c4)n3)cc(C(F)(F)F)c2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].[H][H]
InChIInChI=1S/C20H19F4N5.H2/c21-15-5-4-6-17(11-15)29-13-25-19(27-29)26-16-9-14(20(22,23)24)10-18(12-16)28-7-2-1-3-8-28;/h4-6,9-13H,1-3,7-8H2,(H,26,27);1H/i1D2,2D2,3D2,7D2,8D2;
InChIKeyIOLIHGKPXSGRRS-YAXTXBKCSA-N
XLogP5.41
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen with MolForge

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Related Compounds

N-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
CID 159838506
1-(3-fluorophenyl)-N-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine
CID 134589818
N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 134589693
N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 158087927
cyclopropyl-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-(difluoromethyl)-5-[[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazin-1-yl]methanone;molecular hydrogen
CID 158242338
1-(4-fluorophenyl)-N-[3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
CID 134589955
3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 89105499
1-(3,5-difluorophenyl)-N-(3-ethoxyphenyl)-1,2,4-triazol-3-amine
CID 134589675
3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole
CID 146480400
1-(3,5-difluorophenyl)-N-[3-(oxetan-3-yl)-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 157188142
N-(3-cyclopropyloxyphenyl)-1-phenyl-1,2,4-triazol-3-amine
CID 134589560
1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 158428723

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen?
The IUPAC name of N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen (CID 158759187) is N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen.
What is the SMILES notation for N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen?
The canonical SMILES for N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen is [2H]C1([2H])N(c2cc(Nc3ncn(-c4cccc(F)c4)n3)cc(C(F)(F)F)c2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].[H][H].
What is the InChIKey of N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen?
The InChIKey is IOLIHGKPXSGRRS-YAXTXBKCSA-N. The full InChI is InChI=1S/C20H19F4N5.H2/c21-15-5-4-6-17(11-15)29-13-25-19(27-29)26-16-9-14(20(22,23)24)10-18(12-16)28-7-2-1-3-8-28;/h4-6,9-13H,1-3,7-8H2,(H,26,27);1H/i1D2,2D2,3D2,7D2,8D2;.
What are the key properties of N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen?
N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen has a molecular weight of 417.48 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen is sourced from PubChem (CID 158759187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).