5-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-1H-1,2,4-triazol-3-amine

C23H24F3N5O — CID 59161605

About 5-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-1H-1,2,4-triazol-3-amine

5-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-1H-1,2,4-triazol-3-amine (PubChem CID 59161605) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 5-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 5-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-1H-1,2,4-triazol-3-amine
• PubChem CID: 59161605
• Molecular Formula: C23H24F3N5O
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.19
• IUPAC Name: 5-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-1H-1,2,4-triazol-3-amine
• SMILES: Nc1n[nH]c(CC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)n1
• InChI: InChI=1S/C23H24F3N5O/c24-23(25,26)14-6-10-18-17(12-14)21-16(20(28-18)13-4-2-1-3-5-13)9-7-15(32-21)8-11-19-29-22(27)31-30-19/h1-6,10,12,15-16,20-21,28H,7-9,11H2,(H3,27,29,30,31)/t15-,16+,20+,21+/m1/s1
• InChIKey: ALMMHYYVYHDMQU-ALGWMNEGSA-N
• XLogP: 5.04
• TPSA: 88.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-1H-1,2,4-triazol-3-amine?

The IUPAC name of 5-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-1H-1,2,4-triazol-3-amine (CID 59161605) is 5-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-1H-1,2,4-triazol-3-amine.

What is the SMILES notation for 5-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-1H-1,2,4-triazol-3-amine?

The canonical SMILES for 5-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(CC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)n1.

What is the InChIKey of 5-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-1H-1,2,4-triazol-3-amine?

The InChIKey is ALMMHYYVYHDMQU-ALGWMNEGSA-N. The full InChI is InChI=1S/C23H24F3N5O/c24-23(25,26)14-6-10-18-17(12-14)21-16(20(28-18)13-4-2-1-3-5-13)9-7-15(32-21)8-11-19-29-22(27)31-30-19/h1-6,10,12,15-16,20-21,28H,7-9,11H2,(H3,27,29,30,31)/t15-,16+,20+,21+/m1/s1.

What are the key properties of 5-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-1H-1,2,4-triazol-3-amine?

5-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 443.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 59161605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).