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

C18H21F6N5 — CID 89321233

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

cis-(1S,5R)-2-[(1R)-2,4,5-trifluorocyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine (PubChem CID 89321233) has the molecular formula C18H21F6N5 and a molecular weight of 421.39 g/mol. Its IUPAC name is cis-(1S,5R)-2-[(1R)-2,4,5-trifluorocyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine.

Molecular Properties

• Compound Name: cis-(1S,5R)-2-[(1R)-2,4,5-trifluorocyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine
• PubChem CID: 89321233
• Molecular Formula: C18H21F6N5
• Molecular Weight: 421.39 g/mol
• Exact Mass: 421.17
• IUPAC Name: cis-(1S,5R)-2-[(1R)-2,4,5-trifluorocyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine
• SMILES: N[C@H]1C[C@H](N2CCn3c(nnc3C(F)(F)F)C2)CCC1[C@H]1CC(F)=C(F)C=C1F
• InChI: InChI=1S/C18H21F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h7,9-11,15H,1-6,8,25H2/t9-,10?,11-,15+/m1/s1
• InChIKey: VDRULPTWEUGNHI-ZPEBFUDFSA-N
• XLogP: 3.63
• TPSA: 59.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.39
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,5R)-2-[(1R)-2,4,5-trifluorocyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine?

The IUPAC name of cis-(1S,5R)-2-[(1R)-2,4,5-trifluorocyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine (CID 89321233) is cis-(1S,5R)-2-[(1R)-2,4,5-trifluorocyclohexa-2,4-dien-1-yl]-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 cis-(1S,5R)-2-[(1R)-2,4,5-trifluorocyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine?

The canonical SMILES for cis-(1S,5R)-2-[(1R)-2,4,5-trifluorocyclohexa-2,4-dien-1-yl]-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)CCC1[C@H]1CC(F)=C(F)C=C1F.

What is the InChIKey of cis-(1S,5R)-2-[(1R)-2,4,5-trifluorocyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine?

The InChIKey is VDRULPTWEUGNHI-ZPEBFUDFSA-N. The full InChI is InChI=1S/C18H21F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h7,9-11,15H,1-6,8,25H2/t9-,10?,11-,15+/m1/s1.

What are the key properties of cis-(1S,5R)-2-[(1R)-2,4,5-trifluorocyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine?

cis-(1S,5R)-2-[(1R)-2,4,5-trifluorocyclohexa-2,4-dien-1-yl]-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 421.39 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,5R)-2-[(1R)-2,4,5-trifluorocyclohexa-2,4-dien-1-yl]-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 89321233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).