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

C25H34F2N6O — CID 161263633

IUPAC1-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
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(NC2CCCCC2N2CCOCC2)c1.[H][H].[H][H]
InChIInChI=1S/C25H30F2N6O.2H2/c1-17-10-20(29-23-4-2-3-5-24(23)32-6-8-34-9-7-32)15-21(11-17)30-25-28-16-33(31-25)22-13-18(26)12-19(27)14-22;;/h10-16,23-24,29H,2-9H2,1H3,(H,30,31);2*1H
InChIKeyVCWRZFRLJIISEK-UHFFFAOYSA-N
MW472.58 g/mol
LogP5.14
Rot. Bonds6

About 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

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 (PubChem CID 161263633) has the molecular formula C25H34F2N6O and a molecular weight of 472.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID161263633
Molecular FormulaC25H34F2N6O
Molecular Weight472.58 g/mol
Exact Mass472.28
IUPAC Name1-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
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(NC2CCCCC2N2CCOCC2)c1.[H][H].[H][H]
InChIInChI=1S/C25H30F2N6O.2H2/c1-17-10-20(29-23-4-2-3-5-24(23)32-6-8-34-9-7-32)15-21(11-17)30-25-28-16-33(31-25)22-13-18(26)12-19(27)14-22;;/h10-16,23-24,29H,2-9H2,1H3,(H,30,31);2*1H
InChIKeyVCWRZFRLJIISEK-UHFFFAOYSA-N
XLogP5.14
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-(2-morpholin-4-ylcyclohexyl)benzene-1,3-diamine;molecular hydrogen?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(NC2CCCCC2N2CCOCC2)c1.[H][H].[H][H].
What is the InChIKey of 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?
The InChIKey is VCWRZFRLJIISEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O.2H2/c1-17-10-20(29-23-4-2-3-5-24(23)32-6-8-34-9-7-32)15-21(11-17)30-25-28-16-33(31-25)22-13-18(26)12-19(27)14-22;;/h10-16,23-24,29H,2-9H2,1H3,(H,30,31);2*1H.
What are the key properties of 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?
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 has a molecular weight of 472.58 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-(2-morpholin-4-ylcyclohexyl)benzene-1,3-diamine;molecular hydrogen is sourced from PubChem (CID 161263633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).