2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid

C25H27F5N4O2 — CID 67160707

IUPAC2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESFc1cc(-c2cccc(-c3ncn[nH]3)c2)cc(F)c1CNCCC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26F2N4.C2HF3O2/c24-21-12-19(17-7-4-8-18(11-17)23-27-15-28-29-23)13-22(25)20(21)14-26-10-9-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h4,7-8,11-13,15-16,26H,1-3,5-6,9-10,14H2,(H,27,28,29);(H,6,7)
InChIKeyLYSHLXQGNVKLBT-UHFFFAOYSA-N
MW510.51 g/mol
LogP6.11
Rot. Bonds7

About 2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid

2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 67160707) has the molecular formula C25H27F5N4O2 and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID67160707
Molecular FormulaC25H27F5N4O2
Molecular Weight510.51 g/mol
Exact Mass510.21
IUPAC Name2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESFc1cc(-c2cccc(-c3ncn[nH]3)c2)cc(F)c1CNCCC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26F2N4.C2HF3O2/c24-21-12-19(17-7-4-8-18(11-17)23-27-15-28-29-23)13-22(25)20(21)14-26-10-9-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h4,7-8,11-13,15-16,26H,1-3,5-6,9-10,14H2,(H,27,28,29);(H,6,7)
InChIKeyLYSHLXQGNVKLBT-UHFFFAOYSA-N
XLogP6.11
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid (CID 67160707) is 2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid is Fc1cc(-c2cccc(-c3ncn[nH]3)c2)cc(F)c1CNCCC1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is LYSHLXQGNVKLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4.C2HF3O2/c24-21-12-19(17-7-4-8-18(11-17)23-27-15-28-29-23)13-22(25)20(21)14-26-10-9-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h4,7-8,11-13,15-16,26H,1-3,5-6,9-10,14H2,(H,27,28,29);(H,6,7).
What are the key properties of 2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 510.51 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67160707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).