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

C34H40F3N3O2 — CID 59777909

IUPAC1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
SMILESCOc1ccc(C2(N(C)C)CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4c3ccccc3)CC2)cc1
InChIInChI=1S/C34H40F3N3O2/c1-39(2)33(24-9-12-26(41-3)13-10-24)17-19-40(20-18-33)22-27-14-15-28-31(23-7-5-4-6-8-23)38-30-16-11-25(34(35,36)37)21-29(30)32(28)42-27/h4-13,16,21,27-28,31-32,38H,14-15,17-20,22H2,1-3H3/t27-,28+,31+,32+/m1/s1
InChIKeySSKLXDQFEJVGHR-RMVGYSHESA-N
MW579.71 g/mol
LogP7.27
Rot. Bonds6

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

1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine (PubChem CID 59777909) has the molecular formula C34H40F3N3O2 and a molecular weight of 579.71 g/mol. Its IUPAC name is 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
PubChem CID59777909
Molecular FormulaC34H40F3N3O2
Molecular Weight579.71 g/mol
Exact Mass579.31
IUPAC Name1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
SMILESCOc1ccc(C2(N(C)C)CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4c3ccccc3)CC2)cc1
InChIInChI=1S/C34H40F3N3O2/c1-39(2)33(24-9-12-26(41-3)13-10-24)17-19-40(20-18-33)22-27-14-15-28-31(23-7-5-4-6-8-23)38-30-16-11-25(34(35,36)37)21-29(30)32(28)42-27/h4-13,16,21,27-28,31-32,38H,14-15,17-20,22H2,1-3H3/t27-,28+,31+,32+/m1/s1
InChIKeySSKLXDQFEJVGHR-RMVGYSHESA-N
XLogP7.27
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine (CID 59777909) is 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine is COc1ccc(C2(N(C)C)CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine?
The InChIKey is SSKLXDQFEJVGHR-RMVGYSHESA-N. The full InChI is InChI=1S/C34H40F3N3O2/c1-39(2)33(24-9-12-26(41-3)13-10-24)17-19-40(20-18-33)22-27-14-15-28-31(23-7-5-4-6-8-23)38-30-16-11-25(34(35,36)37)21-29(30)32(28)42-27/h4-13,16,21,27-28,31-32,38H,14-15,17-20,22H2,1-3H3/t27-,28+,31+,32+/m1/s1.
What are the key properties of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine?
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine has a molecular weight of 579.71 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 59777909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).