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-(3-aminopropyl)-2-phenylacetamide

C31H34F3N3O2 — CID 58956467

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-(3-aminopropyl)-2-phenylacetamide
SMILESNCCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C31H34F3N3O2/c32-31(33,34)23-12-15-27-26(19-23)30-25(29(36-27)22-10-5-2-6-11-22)14-13-24(39-30)20-37(17-7-16-35)28(38)18-21-8-3-1-4-9-21/h1-6,8-12,15,19,24-25,29-30,36H,7,13-14,16-18,20,35H2/t24-,25+,29+,30+/m1/s1
InChIKeyBDFCGEHHJIMGGI-JDZJWIEASA-N
MW537.63 g/mol
LogP6.13
Rot. Bonds8

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-(3-aminopropyl)-2-phenylacetamide

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-(3-aminopropyl)-2-phenylacetamide (PubChem CID 58956467) has the molecular formula C31H34F3N3O2 and a molecular weight of 537.63 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-(3-aminopropyl)-2-phenylacetamide.

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-(3-aminopropyl)-2-phenylacetamide
PubChem CID58956467
Molecular FormulaC31H34F3N3O2
Molecular Weight537.63 g/mol
Exact Mass537.26
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-(3-aminopropyl)-2-phenylacetamide
SMILESNCCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C31H34F3N3O2/c32-31(33,34)23-12-15-27-26(19-23)30-25(29(36-27)22-10-5-2-6-11-22)14-13-24(39-30)20-37(17-7-16-35)28(38)18-21-8-3-1-4-9-21/h1-6,8-12,15,19,24-25,29-30,36H,7,13-14,16-18,20,35H2/t24-,25+,29+,30+/m1/s1
InChIKeyBDFCGEHHJIMGGI-JDZJWIEASA-N
XLogP6.13
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 56.13
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-(3-aminopropyl)-2-phenylacetamide 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-(3-aminopropyl)-2-phenylacetamide?
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-(3-aminopropyl)-2-phenylacetamide (CID 58956467) 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-(3-aminopropyl)-2-phenylacetamide.
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-(3-aminopropyl)-2-phenylacetamide?
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-(3-aminopropyl)-2-phenylacetamide is NCCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)Cc1ccccc1.
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-(3-aminopropyl)-2-phenylacetamide?
The InChIKey is BDFCGEHHJIMGGI-JDZJWIEASA-N. The full InChI is InChI=1S/C31H34F3N3O2/c32-31(33,34)23-12-15-27-26(19-23)30-25(29(36-27)22-10-5-2-6-11-22)14-13-24(39-30)20-37(17-7-16-35)28(38)18-21-8-3-1-4-9-21/h1-6,8-12,15,19,24-25,29-30,36H,7,13-14,16-18,20,35H2/t24-,25+,29+,30+/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-(3-aminopropyl)-2-phenylacetamide?
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-(3-aminopropyl)-2-phenylacetamide has a molecular weight of 537.63 g/mol, XLogP of 6.13, 8 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-(3-aminopropyl)-2-phenylacetamide is sourced from PubChem (CID 58956467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).