N-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine

C25H27F2N5O2 — CID 134606315

IUPACN-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
SMILESFc1cc(F)cc(-n2cnc(Nc3cccc([C@@H]4CN(C5COC5C5CCC5)CCO4)c3)n2)c1
InChIInChI=1S/C25H27F2N5O2/c26-18-10-19(27)12-21(11-18)32-15-28-25(30-32)29-20-6-2-5-17(9-20)23-13-31(7-8-33-23)22-14-34-24(22)16-3-1-4-16/h2,5-6,9-12,15-16,22-24H,1,3-4,7-8,13-14H2,(H,29,30)/t22?,23-,24?/m0/s1
InChIKeyWRWIPABOSIONQD-WLXPTCNVSA-N
MW467.52 g/mol
LogP4.23
Rot. Bonds6

About N-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine

N-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine (PubChem CID 134606315) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
PubChem CID134606315
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC NameN-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
SMILESFc1cc(F)cc(-n2cnc(Nc3cccc([C@@H]4CN(C5COC5C5CCC5)CCO4)c3)n2)c1
InChIInChI=1S/C25H27F2N5O2/c26-18-10-19(27)12-21(11-18)32-15-28-25(30-32)29-20-6-2-5-17(9-20)23-13-31(7-8-33-23)22-14-34-24(22)16-3-1-4-16/h2,5-6,9-12,15-16,22-24H,1,3-4,7-8,13-14H2,(H,29,30)/t22?,23-,24?/m0/s1
InChIKeyWRWIPABOSIONQD-WLXPTCNVSA-N
XLogP4.23
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine
CID 134606077
1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 134606156
1-(3,5-difluorophenyl)-N-(3-ethoxyphenyl)-1,2,4-triazol-3-amine
CID 134589675
1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-(2-morpholin-4-ylcyclohexyl)benzene-1,3-diamine;molecular hydrogen
CID 161263633
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
1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine
CID 134589674
N-(3-cyclopropyloxyphenyl)-1-phenyl-1,2,4-triazol-3-amine
CID 134589560
2-(3-fluorophenyl)-4-methylmorpholine
CID 77271439
1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 157379943
1-(3-fluorophenyl)-N-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine
CID 134589818
1-(3,5-difluorophenyl)-N-[3-methyl-5-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 160631754
[2-(3-fluorophenyl)morpholin-4-yl]methyl-trimethylsilane
CID 86902020

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
The IUPAC name of N-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine (CID 134606315) is N-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine is Fc1cc(F)cc(-n2cnc(Nc3cccc([C@@H]4CN(C5COC5C5CCC5)CCO4)c3)n2)c1.
What is the InChIKey of N-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
The InChIKey is WRWIPABOSIONQD-WLXPTCNVSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c26-18-10-19(27)12-21(11-18)32-15-28-25(30-32)29-20-6-2-5-17(9-20)23-13-31(7-8-33-23)22-14-34-24(22)16-3-1-4-16/h2,5-6,9-12,15-16,22-24H,1,3-4,7-8,13-14H2,(H,29,30)/t22?,23-,24?/m0/s1.
What are the key properties of N-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
N-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine has a molecular weight of 467.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R)-4-(2-cyclobutyloxetan-3-yl)morpholin-2-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134606315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).