(4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C22H24F3NO — CID 58956332

IUPAC(4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)c1cc2c(c(C(F)(F)F)c1)N[C@@H](c1ccccc1)[C@@H]1CCCO[C@H]21
InChIInChI=1S/C22H24F3NO/c1-13(2)15-11-17-20(18(12-15)22(23,24)25)26-19(14-7-4-3-5-8-14)16-9-6-10-27-21(16)17/h3-5,7-8,11-13,16,19,21,26H,6,9-10H2,1-2H3/t16-,19-,21-/m0/s1
InChIKeyBUMZMDZGEBJKAJ-LRQRDZAKSA-N
MW375.43 g/mol
LogP6.46
Rot. Bonds2

About (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 58956332) has the molecular formula C22H24F3NO and a molecular weight of 375.43 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID58956332
Molecular FormulaC22H24F3NO
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name(4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)c1cc2c(c(C(F)(F)F)c1)N[C@@H](c1ccccc1)[C@@H]1CCCO[C@H]21
InChIInChI=1S/C22H24F3NO/c1-13(2)15-11-17-20(18(12-15)22(23,24)25)26-19(14-7-4-3-5-8-14)16-9-6-10-27-21(16)17/h3-5,7-8,11-13,16,19,21,26H,6,9-10H2,1-2H3/t16-,19-,21-/m0/s1
InChIKeyBUMZMDZGEBJKAJ-LRQRDZAKSA-N
XLogP6.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Launch Full Analysis

Related Compounds

Emd-534085
CID 23634407
5-Phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 371501
3-Fluoro-5-(2,4,4-trimethyl-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-benzonitrile
CID 23435578
9-Fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 6487063
(4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11151953
(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11163025
(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11163393
(4aS,5R,10bS)-9-isopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11185891
(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11300450
3-((4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 11325207
(4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11392225
4-((4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 11450574

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 58956332) is (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CC(C)c1cc2c(c(C(F)(F)F)c1)N[C@@H](c1ccccc1)[C@@H]1CCCO[C@H]21.
What is the InChIKey of (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is BUMZMDZGEBJKAJ-LRQRDZAKSA-N. The full InChI is InChI=1S/C22H24F3NO/c1-13(2)15-11-17-20(18(12-15)22(23,24)25)26-19(14-7-4-3-5-8-14)16-9-6-10-27-21(16)17/h3-5,7-8,11-13,16,19,21,26H,6,9-10H2,1-2H3/t16-,19-,21-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 375.43 g/mol, XLogP of 6.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 58956332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).