N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen

C23H25F4N5O — CID 161099120

IUPACN-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(C2CCN(C3COC3)CC2(F)F)c1.[H][H]
InChIInChI=1S/C23H23F4N5O.H2/c1-14-4-15(21-2-3-31(12-23(21,26)27)20-10-33-11-20)6-18(5-14)29-22-28-13-32(30-22)19-8-16(24)7-17(25)9-19;/h4-9,13,20-21H,2-3,10-12H2,1H3,(H,29,30);1H
InChIKeyUIEQMDHTPOPNOD-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.67
Rot. Bonds5

About N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen

N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen (PubChem CID 161099120) has the molecular formula C23H25F4N5O and a molecular weight of 463.48 g/mol. Its IUPAC name is N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
PubChem CID161099120
Molecular FormulaC23H25F4N5O
Molecular Weight463.48 g/mol
Exact Mass463.20
IUPAC NameN-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(C2CCN(C3COC3)CC2(F)F)c1.[H][H]
InChIInChI=1S/C23H23F4N5O.H2/c1-14-4-15(21-2-3-31(12-23(21,26)27)20-10-33-11-20)6-18(5-14)29-22-28-13-32(30-22)19-8-16(24)7-17(25)9-19;/h4-9,13,20-21H,2-3,10-12H2,1H3,(H,29,30);1H
InChIKeyUIEQMDHTPOPNOD-UHFFFAOYSA-N
XLogP4.67
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen?
The IUPAC name of N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen (CID 161099120) is N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen.
What is the SMILES notation for N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen?
The canonical SMILES for N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen is Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(C2CCN(C3COC3)CC2(F)F)c1.[H][H].
What is the InChIKey of N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen?
The InChIKey is UIEQMDHTPOPNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O.H2/c1-14-4-15(21-2-3-31(12-23(21,26)27)20-10-33-11-20)6-18(5-14)29-22-28-13-32(30-22)19-8-16(24)7-17(25)9-19;/h4-9,13,20-21H,2-3,10-12H2,1H3,(H,29,30);1H.
What are the key properties of N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen?
N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen has a molecular weight of 463.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen is sourced from PubChem (CID 161099120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).