(3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide

C29H26F6N2O4S — CID 170925262

IUPAC(3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILESCC(C)C(=O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)c(C(F)(F)F)c4)cc3[C@H]3OCC[C@H]32)cc1
InChIInChI=1S/C29H26F6N2O4S/c1-15(2)26(38)17-5-3-16(4-6-17)25-20-11-12-41-27(20)21-14-19(8-10-24(21)36-25)42(39,40)37-18-7-9-22(28(30,31)32)23(13-18)29(33,34)35/h3-10,13-15,20,25,27,36-37H,11-12H2,1-2H3/t20-,25-,27-/m0/s1
InChIKeyIVCBFOMCXMJSPN-OICBGKIFSA-N
MW612.59 g/mol
LogP7.61
Rot. Bonds6

About (3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide

(3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide (PubChem CID 170925262) has the molecular formula C29H26F6N2O4S and a molecular weight of 612.59 g/mol. Its IUPAC name is (3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
PubChem CID170925262
Molecular FormulaC29H26F6N2O4S
Molecular Weight612.59 g/mol
Exact Mass612.15
IUPAC Name(3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILESCC(C)C(=O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)c(C(F)(F)F)c4)cc3[C@H]3OCC[C@H]32)cc1
InChIInChI=1S/C29H26F6N2O4S/c1-15(2)26(38)17-5-3-16(4-6-17)25-20-11-12-41-27(20)21-14-19(8-10-24(21)36-25)42(39,40)37-18-7-9-22(28(30,31)32)23(13-18)29(33,34)35/h3-10,13-15,20,25,27,36-37H,11-12H2,1-2H3/t20-,25-,27-/m0/s1
InChIKeyIVCBFOMCXMJSPN-OICBGKIFSA-N
XLogP7.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.59
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The IUPAC name of (3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide (CID 170925262) is (3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The canonical SMILES for (3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide is CC(C)C(=O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)c(C(F)(F)F)c4)cc3[C@H]3OCC[C@H]32)cc1.
What is the InChIKey of (3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The InChIKey is IVCBFOMCXMJSPN-OICBGKIFSA-N. The full InChI is InChI=1S/C29H26F6N2O4S/c1-15(2)26(38)17-5-3-16(4-6-17)25-20-11-12-41-27(20)21-14-19(8-10-24(21)36-25)42(39,40)37-18-7-9-22(28(30,31)32)23(13-18)29(33,34)35/h3-10,13-15,20,25,27,36-37H,11-12H2,1-2H3/t20-,25-,27-/m0/s1.
What are the key properties of (3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
(3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide has a molecular weight of 612.59 g/mol, XLogP of 7.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide is sourced from PubChem (CID 170925262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).