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]-3-amino-N-methylpropane-1-sulfonamide

C24H30F3N3O3S — CID 46881541

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]-3-amino-N-methylpropane-1-sulfonamide
SMILESCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)S(=O)(=O)CCCN
InChIInChI=1S/C24H30F3N3O3S/c1-30(34(31,32)13-5-12-28)15-18-9-10-19-22(16-6-3-2-4-7-16)29-21-11-8-17(24(25,26)27)14-20(21)23(19)33-18/h2-4,6-8,11,14,18-19,22-23,29H,5,9-10,12-13,15,28H2,1H3/t18-,19+,22+,23+/m1/s1
InChIKeyFDIMNNBPZDIRFC-FUKQBSRTSA-N
MW497.58 g/mol
LogP4.32
Rot. Bonds7

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]-3-amino-N-methylpropane-1-sulfonamide

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]-3-amino-N-methylpropane-1-sulfonamide (PubChem CID 46881541) has the molecular formula C24H30F3N3O3S and a molecular weight of 497.58 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]-3-amino-N-methylpropane-1-sulfonamide.

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]-3-amino-N-methylpropane-1-sulfonamide
PubChem CID46881541
Molecular FormulaC24H30F3N3O3S
Molecular Weight497.58 g/mol
Exact Mass497.20
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]-3-amino-N-methylpropane-1-sulfonamide
SMILESCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)S(=O)(=O)CCCN
InChIInChI=1S/C24H30F3N3O3S/c1-30(34(31,32)13-5-12-28)15-18-9-10-19-22(16-6-3-2-4-7-16)29-21-11-8-17(24(25,26)27)14-20(21)23(19)33-18/h2-4,6-8,11,14,18-19,22-23,29H,5,9-10,12-13,15,28H2,1H3/t18-,19+,22+,23+/m1/s1
InChIKeyFDIMNNBPZDIRFC-FUKQBSRTSA-N
XLogP4.32
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-3-amino-N-methylpropane-1-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

Emd-534085
CID 23634407
N-(((2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl)-2-(dimethylamino)ethanesulfonamide
CID 46881712
(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
(4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11392225
2-((4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl)acetonitrile
CID 11472221
((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanamine
CID 45789422
2-(dimethylamino)ethyl((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methylcarbamate
CID 46881539
2-(methylamino)-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)ethanesulfonamide
CID 46881540

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]-3-amino-N-methylpropane-1-sulfonamide?
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]-3-amino-N-methylpropane-1-sulfonamide (CID 46881541) 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]-3-amino-N-methylpropane-1-sulfonamide.
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]-3-amino-N-methylpropane-1-sulfonamide?
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]-3-amino-N-methylpropane-1-sulfonamide is CN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)S(=O)(=O)CCCN.
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]-3-amino-N-methylpropane-1-sulfonamide?
The InChIKey is FDIMNNBPZDIRFC-FUKQBSRTSA-N. The full InChI is InChI=1S/C24H30F3N3O3S/c1-30(34(31,32)13-5-12-28)15-18-9-10-19-22(16-6-3-2-4-7-16)29-21-11-8-17(24(25,26)27)14-20(21)23(19)33-18/h2-4,6-8,11,14,18-19,22-23,29H,5,9-10,12-13,15,28H2,1H3/t18-,19+,22+,23+/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]-3-amino-N-methylpropane-1-sulfonamide?
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]-3-amino-N-methylpropane-1-sulfonamide has a molecular weight of 497.58 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-amino-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 46881541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).