1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine

C31H35F4N3O — CID 70804174

About 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine

1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine (PubChem CID 70804174) has the molecular formula C31H35F4N3O and a molecular weight of 541.63 g/mol. Its IUPAC name is 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine.

Molecular Properties

• Compound Name: 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine
• PubChem CID: 70804174
• Molecular Formula: C31H35F4N3O
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.27
• IUPAC Name: 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine
• SMILES: Fc1ccc(NC2CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4C3C=CC=CC3)CC2)cc1
• InChI: InChI=1S/C31H35F4N3O/c32-22-7-9-23(10-8-22)36-24-14-16-38(17-15-24)19-25-11-12-26-29(20-4-2-1-3-5-20)37-28-13-6-21(31(33,34)35)18-27(28)30(26)39-25/h1-4,6-10,13,18,20,24-26,29-30,36-37H,5,11-12,14-17,19H2/t20?,25-,26+,29+,30+/m1/s1
• InChIKey: BTICUICQZXNRIH-LXQAOFPESA-N
• XLogP: 7.18
• TPSA: 36.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine?

The IUPAC name of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine (CID 70804174) is 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine.

What is the SMILES notation for 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine?

The canonical SMILES for 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine is Fc1ccc(NC2CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4C3C=CC=CC3)CC2)cc1.

What is the InChIKey of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine?

The InChIKey is BTICUICQZXNRIH-LXQAOFPESA-N. The full InChI is InChI=1S/C31H35F4N3O/c32-22-7-9-23(10-8-22)36-24-14-16-38(17-15-24)19-25-11-12-26-29(20-4-2-1-3-5-20)37-28-13-6-21(31(33,34)35)18-27(28)30(26)39-25/h1-4,6-10,13,18,20,24-26,29-30,36-37H,5,11-12,14-17,19H2/t20?,25-,26+,29+,30+/m1/s1.

What are the key properties of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine?

1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine has a molecular weight of 541.63 g/mol, XLogP of 7.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine is sourced from PubChem (CID 70804174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).