(1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine

C20H24F5N5 — CID 53317579

IUPAC(1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine
SMILESN[C@H](Cc1cc(F)ccc1F)C1CCC(N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C20H24F5N5/c21-14-3-6-16(22)13(9-14)10-17(26)12-1-4-15(5-2-12)29-7-8-30-18(11-29)27-28-19(30)20(23,24)25/h3,6,9,12,15,17H,1-2,4-5,7-8,10-11,26H2/t12?,15?,17-/m1/s1
InChIKeyDMNMXJKWEZEVSV-MWHAMWOXSA-N
MW429.44 g/mol
LogP3.52
Rot. Bonds4

About (1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine

(1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine (PubChem CID 53317579) has the molecular formula C20H24F5N5 and a molecular weight of 429.44 g/mol. Its IUPAC name is (1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine.

Molecular Properties

Compound Name(1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine
PubChem CID53317579
Molecular FormulaC20H24F5N5
Molecular Weight429.44 g/mol
Exact Mass429.20
IUPAC Name(1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine
SMILESN[C@H](Cc1cc(F)ccc1F)C1CCC(N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C20H24F5N5/c21-14-3-6-16(22)13(9-14)10-17(26)12-1-4-15(5-2-12)29-7-8-30-18(11-29)27-28-19(30)20(23,24)25/h3,6,9,12,15,17H,1-2,4-5,7-8,10-11,26H2/t12?,15?,17-/m1/s1
InChIKeyDMNMXJKWEZEVSV-MWHAMWOXSA-N
XLogP3.52
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine?
The IUPAC name of (1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine (CID 53317579) is (1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine.
What is the SMILES notation for (1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine?
The canonical SMILES for (1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine is N[C@H](Cc1cc(F)ccc1F)C1CCC(N2CCn3c(nnc3C(F)(F)F)C2)CC1.
What is the InChIKey of (1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine?
The InChIKey is DMNMXJKWEZEVSV-MWHAMWOXSA-N. The full InChI is InChI=1S/C20H24F5N5/c21-14-3-6-16(22)13(9-14)10-17(26)12-1-4-15(5-2-12)29-7-8-30-18(11-29)27-28-19(30)20(23,24)25/h3,6,9,12,15,17H,1-2,4-5,7-8,10-11,26H2/t12?,15?,17-/m1/s1.
What are the key properties of (1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine?
(1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine has a molecular weight of 429.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(2,5-difluorophenyl)-1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]ethanamine is sourced from PubChem (CID 53317579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).