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

C18H20F5N5 — CID 11647016

IUPAC(1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H20F5N5/c19-10-1-4-14(20)13(7-10)12-3-2-11(8-15(12)24)27-5-6-28-16(9-27)25-26-17(28)18(21,22)23/h1,4,7,11-12,15H,2-3,5-6,8-9,24H2/t11-,12+,15-/m0/s1
InChIKeyOGUOZGSSURPWKS-ZOWXZIJZSA-N
MW401.38 g/mol
LogP3.05
Rot. Bonds2

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

(1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine (PubChem CID 11647016) has the molecular formula C18H20F5N5 and a molecular weight of 401.38 g/mol. Its IUPAC name is (1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine
PubChem CID11647016
Molecular FormulaC18H20F5N5
Molecular Weight401.38 g/mol
Exact Mass401.16
IUPAC Name(1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H20F5N5/c19-10-1-4-14(20)13(7-10)12-3-2-11(8-15(12)24)27-5-6-28-16(9-27)25-26-17(28)18(21,22)23/h1,4,7,11-12,15H,2-3,5-6,8-9,24H2/t11-,12+,15-/m0/s1
InChIKeyOGUOZGSSURPWKS-ZOWXZIJZSA-N
XLogP3.05
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine?
The IUPAC name of (1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine (CID 11647016) is (1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine.
What is the SMILES notation for (1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine?
The canonical SMILES for (1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine is N[C@H]1C[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine?
The InChIKey is OGUOZGSSURPWKS-ZOWXZIJZSA-N. The full InChI is InChI=1S/C18H20F5N5/c19-10-1-4-14(20)13(7-10)12-3-2-11(8-15(12)24)27-5-6-28-16(9-27)25-26-17(28)18(21,22)23/h1,4,7,11-12,15H,2-3,5-6,8-9,24H2/t11-,12+,15-/m0/s1.
What are the key properties of (1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine?
(1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine has a molecular weight of 401.38 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine is sourced from PubChem (CID 11647016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).