N-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide

C21H21F3N2O2 — CID 59777727

IUPACN-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide
SMILESCC(=O)N[C@H]1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C21H21F3N2O2/c1-12(27)25-15-10-17-19(13-5-3-2-4-6-13)26-18-8-7-14(21(22,23)24)9-16(18)20(17)28-11-15/h2-9,15,17,19-20,26H,10-11H2,1H3,(H,25,27)/t15-,17?,19?,20?/m1/s1
InChIKeyHVGIXFABNSOTLV-HQVVSYIOSA-N
MW390.41 g/mol
LogP4.45
Rot. Bonds2

About N-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide

N-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide (PubChem CID 59777727) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is N-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide
PubChem CID59777727
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC NameN-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide
SMILESCC(=O)N[C@H]1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C21H21F3N2O2/c1-12(27)25-15-10-17-19(13-5-3-2-4-6-13)26-18-8-7-14(21(22,23)24)9-16(18)20(17)28-11-15/h2-9,15,17,19-20,26H,10-11H2,1H3,(H,25,27)/t15-,17?,19?,20?/m1/s1
InChIKeyHVGIXFABNSOTLV-HQVVSYIOSA-N
XLogP4.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide?
The IUPAC name of N-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide (CID 59777727) is N-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide is CC(=O)N[C@H]1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1.
What is the InChIKey of N-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide?
The InChIKey is HVGIXFABNSOTLV-HQVVSYIOSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-12(27)25-15-10-17-19(13-5-3-2-4-6-13)26-18-8-7-14(21(22,23)24)9-16(18)20(17)28-11-15/h2-9,15,17,19-20,26H,10-11H2,1H3,(H,25,27)/t15-,17?,19?,20?/m1/s1.
What are the key properties of N-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide?
N-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide has a molecular weight of 390.41 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide is sourced from PubChem (CID 59777727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).