[(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-ethylpiperazine-1-carboxylate

C27H32F3N3O3 — CID 58956419

IUPAC[(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-ethylpiperazine-1-carboxylate
SMILESCCN1CCN(C(=O)OC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C27H32F3N3O3/c1-2-32-12-14-33(15-13-32)26(34)35-17-20-9-10-21-24(18-6-4-3-5-7-18)31-23-11-8-19(27(28,29)30)16-22(23)25(21)36-20/h3-8,11,16,20-21,24-25,31H,2,9-10,12-15,17H2,1H3/t20-,21+,24+,25+/m1/s1
InChIKeyOEKSBAPOHGNFFD-QKYMMTCKSA-N
MW503.57 g/mol
LogP5.48
Rot. Bonds4

About [(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-ethylpiperazine-1-carboxylate

[(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-ethylpiperazine-1-carboxylate (PubChem CID 58956419) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is [(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-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(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-ethylpiperazine-1-carboxylate
PubChem CID58956419
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name[(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-ethylpiperazine-1-carboxylate
SMILESCCN1CCN(C(=O)OC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C27H32F3N3O3/c1-2-32-12-14-33(15-13-32)26(34)35-17-20-9-10-21-24(18-6-4-3-5-7-18)31-23-11-8-19(27(28,29)30)16-22(23)25(21)36-20/h3-8,11,16,20-21,24-25,31H,2,9-10,12-15,17H2,1H3/t20-,21+,24+,25+/m1/s1
InChIKeyOEKSBAPOHGNFFD-QKYMMTCKSA-N
XLogP5.48
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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-ethylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-ethylpiperazine-1-carboxylate?
The IUPAC name of [(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-ethylpiperazine-1-carboxylate (CID 58956419) is [(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-ethylpiperazine-1-carboxylate.
What is the SMILES notation for [(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-ethylpiperazine-1-carboxylate?
The canonical SMILES for [(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-ethylpiperazine-1-carboxylate is CCN1CCN(C(=O)OC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.
What is the InChIKey of [(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-ethylpiperazine-1-carboxylate?
The InChIKey is OEKSBAPOHGNFFD-QKYMMTCKSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-2-32-12-14-33(15-13-32)26(34)35-17-20-9-10-21-24(18-6-4-3-5-7-18)31-23-11-8-19(27(28,29)30)16-22(23)25(21)36-20/h3-8,11,16,20-21,24-25,31H,2,9-10,12-15,17H2,1H3/t20-,21+,24+,25+/m1/s1.
What are the key properties of [(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-ethylpiperazine-1-carboxylate?
[(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-ethylpiperazine-1-carboxylate has a molecular weight of 503.57 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 58956419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).