1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen

C23H30F2N6O — CID 161034014

IUPAC1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)cc(NC2CCN(C3COC3)CC2)c1.[H][H].[H][H]
InChIInChI=1S/C23H26F2N6O.2H2/c1-15-8-17(27-16-4-6-30(7-5-16)20-12-32-13-20)10-18(9-15)28-23-26-14-31(29-23)19-2-3-21(24)22(25)11-19;;/h2-3,8-11,14,16,20,27H,4-7,12-13H2,1H3,(H,28,29);2*1H
InChIKeyTZZYLSPFCCMPLQ-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.36
Rot. Bonds6

About 1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen

1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen (PubChem CID 161034014) has the molecular formula C23H30F2N6O and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen.

Molecular Properties

Compound Name1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen
PubChem CID161034014
Molecular FormulaC23H30F2N6O
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)cc(NC2CCN(C3COC3)CC2)c1.[H][H].[H][H]
InChIInChI=1S/C23H26F2N6O.2H2/c1-15-8-17(27-16-4-6-30(7-5-16)20-12-32-13-20)10-18(9-15)28-23-26-14-31(29-23)19-2-3-21(24)22(25)11-19;;/h2-3,8-11,14,16,20,27H,4-7,12-13H2,1H3,(H,28,29);2*1H
InChIKeyTZZYLSPFCCMPLQ-UHFFFAOYSA-N
XLogP4.36
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen?
The IUPAC name of 1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen (CID 161034014) is 1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen.
What is the SMILES notation for 1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen?
The canonical SMILES for 1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen is Cc1cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)cc(NC2CCN(C3COC3)CC2)c1.[H][H].[H][H].
What is the InChIKey of 1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen?
The InChIKey is TZZYLSPFCCMPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O.2H2/c1-15-8-17(27-16-4-6-30(7-5-16)20-12-32-13-20)10-18(9-15)28-23-26-14-31(29-23)19-2-3-21(24)22(25)11-19;;/h2-3,8-11,14,16,20,27H,4-7,12-13H2,1H3,(H,28,29);2*1H.
What are the key properties of 1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen?
1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen has a molecular weight of 444.53 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen is sourced from PubChem (CID 161034014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).