N-[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-yl]acetamide

C27H32F3N3O2 — CID 58956675

IUPACN-[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-yl]acetamide
SMILESCC(=O)NC1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C27H32F3N3O2/c1-17(34)31-20-11-13-33(14-12-20)16-21-8-9-22-25(18-5-3-2-4-6-18)32-24-10-7-19(27(28,29)30)15-23(24)26(22)35-21/h2-7,10,15,20-22,25-26,32H,8-9,11-14,16H2,1H3,(H,31,34)/t21-,22+,25+,26+/m1/s1
InChIKeyXOSBRCYOKQWQAR-HRHCJDDBSA-N
MW487.57 g/mol
LogP5.31
Rot. Bonds4

About N-[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-yl]acetamide

N-[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-yl]acetamide (PubChem CID 58956675) has the molecular formula C27H32F3N3O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is N-[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-yl]acetamide.

Molecular Properties

Compound NameN-[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-yl]acetamide
PubChem CID58956675
Molecular FormulaC27H32F3N3O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC NameN-[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-yl]acetamide
SMILESCC(=O)NC1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C27H32F3N3O2/c1-17(34)31-20-11-13-33(14-12-20)16-21-8-9-22-25(18-5-3-2-4-6-18)32-24-10-7-19(27(28,29)30)15-23(24)26(22)35-21/h2-7,10,15,20-22,25-26,32H,8-9,11-14,16H2,1H3,(H,31,34)/t21-,22+,25+,26+/m1/s1
InChIKeyXOSBRCYOKQWQAR-HRHCJDDBSA-N
XLogP5.31
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[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-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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-yl]acetamide?
The IUPAC name of N-[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-yl]acetamide (CID 58956675) is N-[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-yl]acetamide.
What is the SMILES notation for N-[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-yl]acetamide?
The canonical SMILES for N-[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-yl]acetamide is CC(=O)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 N-[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-yl]acetamide?
The InChIKey is XOSBRCYOKQWQAR-HRHCJDDBSA-N. The full InChI is InChI=1S/C27H32F3N3O2/c1-17(34)31-20-11-13-33(14-12-20)16-21-8-9-22-25(18-5-3-2-4-6-18)32-24-10-7-19(27(28,29)30)15-23(24)26(22)35-21/h2-7,10,15,20-22,25-26,32H,8-9,11-14,16H2,1H3,(H,31,34)/t21-,22+,25+,26+/m1/s1.
What are the key properties of N-[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-yl]acetamide?
N-[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-yl]acetamide has a molecular weight of 487.57 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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-yl]acetamide is sourced from PubChem (CID 58956675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).