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-thiophen-2-ylpiperidin-4-ol

C29H31F3N2O2S — CID 59778062

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-thiophen-2-ylpiperidin-4-ol
SMILESOC1(c2cccs2)CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C29H31F3N2O2S/c30-29(31,32)20-8-11-24-23(17-20)27-22(26(33-24)19-5-2-1-3-6-19)10-9-21(36-27)18-34-14-12-28(35,13-15-34)25-7-4-16-37-25/h1-8,11,16-17,21-22,26-27,33,35H,9-10,12-15,18H2/t21-,22+,26+,27+/m1/s1
InChIKeyMXGBRVISFRBBSH-SEEQBUNISA-N
MW528.64 g/mol
LogP6.75
Rot. Bonds4

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-thiophen-2-ylpiperidin-4-ol

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-thiophen-2-ylpiperidin-4-ol (PubChem CID 59778062) has the molecular formula C29H31F3N2O2S and a molecular weight of 528.64 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-thiophen-2-ylpiperidin-4-ol.

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-thiophen-2-ylpiperidin-4-ol
PubChem CID59778062
Molecular FormulaC29H31F3N2O2S
Molecular Weight528.64 g/mol
Exact Mass528.21
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-thiophen-2-ylpiperidin-4-ol
SMILESOC1(c2cccs2)CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C29H31F3N2O2S/c30-29(31,32)20-8-11-24-23(17-20)27-22(26(33-24)19-5-2-1-3-6-19)10-9-21(36-27)18-34-14-12-28(35,13-15-34)25-7-4-16-37-25/h1-8,11,16-17,21-22,26-27,33,35H,9-10,12-15,18H2/t21-,22+,26+,27+/m1/s1
InChIKeyMXGBRVISFRBBSH-SEEQBUNISA-N
XLogP6.75
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 56.75
H-Bond Donors ≤ 52
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-thiophen-2-ylpiperidin-4-ol 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-thiophen-2-ylpiperidin-4-ol?
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-thiophen-2-ylpiperidin-4-ol (CID 59778062) 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-thiophen-2-ylpiperidin-4-ol.
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-thiophen-2-ylpiperidin-4-ol?
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-thiophen-2-ylpiperidin-4-ol is OC1(c2cccs2)CCN(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]-4-thiophen-2-ylpiperidin-4-ol?
The InChIKey is MXGBRVISFRBBSH-SEEQBUNISA-N. The full InChI is InChI=1S/C29H31F3N2O2S/c30-29(31,32)20-8-11-24-23(17-20)27-22(26(33-24)19-5-2-1-3-6-19)10-9-21(36-27)18-34-14-12-28(35,13-15-34)25-7-4-16-37-25/h1-8,11,16-17,21-22,26-27,33,35H,9-10,12-15,18H2/t21-,22+,26+,27+/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-thiophen-2-ylpiperidin-4-ol?
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-thiophen-2-ylpiperidin-4-ol has a molecular weight of 528.64 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 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-thiophen-2-ylpiperidin-4-ol is sourced from PubChem (CID 59778062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).