(2R)-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]-2-aminopropanamide

C23H26F3N3O2 — CID 59777696

IUPAC(2R)-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]-2-aminopropanamide
SMILESC[C@@H](N)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C23H26F3N3O2/c1-13(27)22(30)28-12-16-8-9-17-20(14-5-3-2-4-6-14)29-19-10-7-15(23(24,25)26)11-18(19)21(17)31-16/h2-7,10-11,13,16-17,20-21,29H,8-9,12,27H2,1H3,(H,28,30)/t13-,16-,17+,20+,21+/m1/s1
InChIKeyPAIOPKZGOMQGPO-JIVFAJJISA-N
MW433.47 g/mol
LogP4.17
Rot. Bonds4

About (2R)-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]-2-aminopropanamide

(2R)-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]-2-aminopropanamide (PubChem CID 59777696) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is (2R)-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]-2-aminopropanamide.

Molecular Properties

Compound Name(2R)-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]-2-aminopropanamide
PubChem CID59777696
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name(2R)-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]-2-aminopropanamide
SMILESC[C@@H](N)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C23H26F3N3O2/c1-13(27)22(30)28-12-16-8-9-17-20(14-5-3-2-4-6-14)29-19-10-7-15(23(24,25)26)11-18(19)21(17)31-16/h2-7,10-11,13,16-17,20-21,29H,8-9,12,27H2,1H3,(H,28,30)/t13-,16-,17+,20+,21+/m1/s1
InChIKeyPAIOPKZGOMQGPO-JIVFAJJISA-N
XLogP4.17
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-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]-2-aminopropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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]-2-aminopropanamide?
The IUPAC name of (2R)-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]-2-aminopropanamide (CID 59777696) is (2R)-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]-2-aminopropanamide.
What is the SMILES notation for (2R)-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]-2-aminopropanamide?
The canonical SMILES for (2R)-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]-2-aminopropanamide is C[C@@H](N)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of (2R)-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]-2-aminopropanamide?
The InChIKey is PAIOPKZGOMQGPO-JIVFAJJISA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-13(27)22(30)28-12-16-8-9-17-20(14-5-3-2-4-6-14)29-19-10-7-15(23(24,25)26)11-18(19)21(17)31-16/h2-7,10-11,13,16-17,20-21,29H,8-9,12,27H2,1H3,(H,28,30)/t13-,16-,17+,20+,21+/m1/s1.
What are the key properties of (2R)-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]-2-aminopropanamide?
(2R)-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]-2-aminopropanamide has a molecular weight of 433.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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]-2-aminopropanamide is sourced from PubChem (CID 59777696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).