N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine

C29H37F4N3O — CID 59777798

IUPACN-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine
SMILESCC1(C)CC(NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC(C)(C)N1
InChIInChI=1S/C29H37F4N3O/c1-27(2)14-20(15-28(3,4)36-27)34-16-21-10-11-22-25(17-5-8-19(30)9-6-17)35-24-12-7-18(29(31,32)33)13-23(24)26(22)37-21/h5-9,12-13,20-22,25-26,34-36H,10-11,14-16H2,1-4H3/t21-,22+,25+,26+/m1/s1
InChIKeyOIIMCZVBHHXHMD-HRHCJDDBSA-N
MW519.63 g/mol
LogP6.75
Rot. Bonds4

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

N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine (PubChem CID 59777798) has the molecular formula C29H37F4N3O and a molecular weight of 519.63 g/mol. Its IUPAC name is N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine.

Molecular Properties

Compound NameN-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine
PubChem CID59777798
Molecular FormulaC29H37F4N3O
Molecular Weight519.63 g/mol
Exact Mass519.29
IUPAC NameN-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine
SMILESCC1(C)CC(NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC(C)(C)N1
InChIInChI=1S/C29H37F4N3O/c1-27(2)14-20(15-28(3,4)36-27)34-16-21-10-11-22-25(17-5-8-19(30)9-6-17)35-24-12-7-18(29(31,32)33)13-23(24)26(22)37-21/h5-9,12-13,20-22,25-26,34-36H,10-11,14-16H2,1-4H3/t21-,22+,25+,26+/m1/s1
InChIKeyOIIMCZVBHHXHMD-HRHCJDDBSA-N
XLogP6.75
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine?
The IUPAC name of N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine (CID 59777798) is N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine.
What is the SMILES notation for N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine?
The canonical SMILES for N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine is CC1(C)CC(NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC(C)(C)N1.
What is the InChIKey of N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine?
The InChIKey is OIIMCZVBHHXHMD-HRHCJDDBSA-N. The full InChI is InChI=1S/C29H37F4N3O/c1-27(2)14-20(15-28(3,4)36-27)34-16-21-10-11-22-25(17-5-8-19(30)9-6-17)35-24-12-7-18(29(31,32)33)13-23(24)26(22)37-21/h5-9,12-13,20-22,25-26,34-36H,10-11,14-16H2,1-4H3/t21-,22+,25+,26+/m1/s1.
What are the key properties of N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine?
N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine has a molecular weight of 519.63 g/mol, XLogP of 6.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine is sourced from PubChem (CID 59777798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).