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

C28H35F3N4O2 — CID 58956663

IUPAC2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C28H35F3N4O2/c1-33(2)25(36)18-35-14-12-34(13-15-35)17-21-9-10-22-26(19-6-4-3-5-7-19)32-24-11-8-20(28(29,30)31)16-23(24)27(22)37-21/h3-8,11,16,21-22,26-27,32H,9-10,12-15,17-18H2,1-2H3/t21-,22+,26+,27+/m1/s1
InChIKeyOBHBNAHOZKQOIP-SEEQBUNISA-N
MW516.61 g/mol
LogP4.41
Rot. Bonds5

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

2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 58956663) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylacetamide
PubChem CID58956663
Molecular FormulaC28H35F3N4O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC Name2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C28H35F3N4O2/c1-33(2)25(36)18-35-14-12-34(13-15-35)17-21-9-10-22-26(19-6-4-3-5-7-19)32-24-11-8-20(28(29,30)31)16-23(24)27(22)37-21/h3-8,11,16,21-22,26-27,32H,9-10,12-15,17-18H2,1-2H3/t21-,22+,26+,27+/m1/s1
InChIKeyOBHBNAHOZKQOIP-SEEQBUNISA-N
XLogP4.41
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylacetamide (CID 58956663) is 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.
What is the InChIKey of 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is OBHBNAHOZKQOIP-SEEQBUNISA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-33(2)25(36)18-35-14-12-34(13-15-35)17-21-9-10-22-26(19-6-4-3-5-7-19)32-24-11-8-20(28(29,30)31)16-23(24)27(22)37-21/h3-8,11,16,21-22,26-27,32H,9-10,12-15,17-18H2,1-2H3/t21-,22+,26+,27+/m1/s1.
What are the key properties of 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylacetamide?
2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 516.61 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 58956663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).