N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine

C28H30F3N3O — CID 46881581

IUPACN'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine
SMILESNCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30F3N3O/c29-28(30,31)20-11-14-25-24(17-20)27-23(26(33-25)19-7-3-1-4-8-19)13-12-22(35-27)18-34(16-15-32)21-9-5-2-6-10-21/h1-11,14,17,22-23,26-27,33H,12-13,15-16,18,32H2/t22-,23+,26+,27+/m1/s1
InChIKeyDPHOBSAVIIZAEE-DTBHQADXSA-N
MW481.56 g/mol
LogP6.17
Rot. Bonds6

About N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine

N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine (PubChem CID 46881581) has the molecular formula C28H30F3N3O and a molecular weight of 481.56 g/mol. Its IUPAC name is N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine
PubChem CID46881581
Molecular FormulaC28H30F3N3O
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC NameN'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine
SMILESNCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30F3N3O/c29-28(30,31)20-11-14-25-24(17-20)27-23(26(33-25)19-7-3-1-4-8-19)13-12-22(35-27)18-34(16-15-32)21-9-5-2-6-10-21/h1-11,14,17,22-23,26-27,33H,12-13,15-16,18,32H2/t22-,23+,26+,27+/m1/s1
InChIKeyDPHOBSAVIIZAEE-DTBHQADXSA-N
XLogP6.17
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine?
The IUPAC name of N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine (CID 46881581) is N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine.
What is the SMILES notation for N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine?
The canonical SMILES for N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine is NCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine?
The InChIKey is DPHOBSAVIIZAEE-DTBHQADXSA-N. The full InChI is InChI=1S/C28H30F3N3O/c29-28(30,31)20-11-14-25-24(17-20)27-23(26(33-25)19-7-3-1-4-8-19)13-12-22(35-27)18-34(16-15-32)21-9-5-2-6-10-21/h1-11,14,17,22-23,26-27,33H,12-13,15-16,18,32H2/t22-,23+,26+,27+/m1/s1.
What are the key properties of N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine?
N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine has a molecular weight of 481.56 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-phenylethane-1,2-diamine is sourced from PubChem (CID 46881581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).