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]piperidin-4-amine

C25H30F3N3O — CID 58956521

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]piperidin-4-amine
SMILESNC1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C25H30F3N3O/c26-25(27,28)17-6-9-22-21(14-17)24-20(23(30-22)16-4-2-1-3-5-16)8-7-19(32-24)15-31-12-10-18(29)11-13-31/h1-6,9,14,18-20,23-24,30H,7-8,10-13,15,29H2/t19-,20+,23+,24+/m1/s1
InChIKeyXMKJAJLTMHBNFD-SHBJFUFKSA-N
MW445.53 g/mol
LogP5.13
Rot. Bonds3

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]piperidin-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]piperidin-4-amine (PubChem CID 58956521) has the molecular formula C25H30F3N3O and a molecular weight of 445.53 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]piperidin-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]piperidin-4-amine
PubChem CID58956521
Molecular FormulaC25H30F3N3O
Molecular Weight445.53 g/mol
Exact Mass445.23
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]piperidin-4-amine
SMILESNC1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C25H30F3N3O/c26-25(27,28)17-6-9-22-21(14-17)24-20(23(30-22)16-4-2-1-3-5-16)8-7-19(32-24)15-31-12-10-18(29)11-13-31/h1-6,9,14,18-20,23-24,30H,7-8,10-13,15,29H2/t19-,20+,23+,24+/m1/s1
InChIKeyXMKJAJLTMHBNFD-SHBJFUFKSA-N
XLogP5.13
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]piperidin-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]piperidin-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]piperidin-4-amine (CID 58956521) 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]piperidin-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]piperidin-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]piperidin-4-amine is NC1CCN(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 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]piperidin-4-amine?
The InChIKey is XMKJAJLTMHBNFD-SHBJFUFKSA-N. The full InChI is InChI=1S/C25H30F3N3O/c26-25(27,28)17-6-9-22-21(14-17)24-20(23(30-22)16-4-2-1-3-5-16)8-7-19(32-24)15-31-12-10-18(29)11-13-31/h1-6,9,14,18-20,23-24,30H,7-8,10-13,15,29H2/t19-,20+,23+,24+/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]piperidin-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]piperidin-4-amine has a molecular weight of 445.53 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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]piperidin-4-amine is sourced from PubChem (CID 58956521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).