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-(propan-2-ylamino)propane-1-sulfonamide

C26H34F3N3O3S — CID 11989096

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-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C26H34F3N3O3S/c1-17(2)30-13-6-14-36(33,34)31-16-20-10-11-21-24(18-7-4-3-5-8-18)32-23-12-9-19(26(27,28)29)15-22(23)25(21)35-20/h3-5,7-9,12,15,17,20-21,24-25,30-32H,6,10-11,13-14,16H2,1-2H3/t20-,21+,24+,25+/m1/s1
InChIKeyBBFYBRGMWGAZGE-QKYMMTCKSA-N
MW525.64 g/mol
LogP5.02
Rot. Bonds9

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-(propan-2-ylamino)propane-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-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 11989096) has the molecular formula C26H34F3N3O3S and a molecular weight of 525.64 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-(propan-2-ylamino)propane-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-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID11989096
Molecular FormulaC26H34F3N3O3S
Molecular Weight525.64 g/mol
Exact Mass525.23
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-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C26H34F3N3O3S/c1-17(2)30-13-6-14-36(33,34)31-16-20-10-11-21-24(18-7-4-3-5-8-18)32-23-12-9-19(26(27,28)29)15-22(23)25(21)35-20/h3-5,7-9,12,15,17,20-21,24-25,30-32H,6,10-11,13-14,16H2,1-2H3/t20-,21+,24+,25+/m1/s1
InChIKeyBBFYBRGMWGAZGE-QKYMMTCKSA-N
XLogP5.02
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(propan-2-ylamino)propane-1-sulfonamide 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]-3-(propan-2-ylamino)propane-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-(propan-2-ylamino)propane-1-sulfonamide (CID 11989096) 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-(propan-2-ylamino)propane-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-(propan-2-ylamino)propane-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-(propan-2-ylamino)propane-1-sulfonamide is CC(C)NCCCS(=O)(=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 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-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is BBFYBRGMWGAZGE-QKYMMTCKSA-N. The full InChI is InChI=1S/C26H34F3N3O3S/c1-17(2)30-13-6-14-36(33,34)31-16-20-10-11-21-24(18-7-4-3-5-8-18)32-23-12-9-19(26(27,28)29)15-22(23)25(21)35-20/h3-5,7-9,12,15,17,20-21,24-25,30-32H,6,10-11,13-14,16H2,1-2H3/t20-,21+,24+,25+/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-(propan-2-ylamino)propane-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-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 525.64 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 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-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 11989096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).