2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide

C39H38F12N4O4S — CID 157454574

IUPAC2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)CCCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.Nc1ccc2c(c1)CCCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H20F6N2O3S.C19H18F6N2O/c1-32(30,31)27-16-8-9-17-14(11-16)3-2-10-28(17)12-13-4-6-15(7-5-13)18(29,19(21,22)23)20(24,25)26;20-18(21,22)17(28,19(23,24)25)14-5-3-12(4-6-14)11-27-9-1-2-13-10-15(26)7-8-16(13)27/h4-9,11,27,29H,2-3,10,12H2,1H3;3-8,10,28H,1-2,9,11,26H2
InChIKeyBTEVLFHASKBILT-UHFFFAOYSA-N
MW886.80 g/mol
LogP8.86
Rot. Bonds8

About 2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide

2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide (PubChem CID 157454574) has the molecular formula C39H38F12N4O4S and a molecular weight of 886.80 g/mol. Its IUPAC name is 2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide.

Molecular Properties

Compound Name2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide
PubChem CID157454574
Molecular FormulaC39H38F12N4O4S
Molecular Weight886.80 g/mol
Exact Mass886.24
IUPAC Name2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)CCCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.Nc1ccc2c(c1)CCCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H20F6N2O3S.C19H18F6N2O/c1-32(30,31)27-16-8-9-17-14(11-16)3-2-10-28(17)12-13-4-6-15(7-5-13)18(29,19(21,22)23)20(24,25)26;20-18(21,22)17(28,19(23,24)25)14-5-3-12(4-6-14)11-27-9-1-2-13-10-15(26)7-8-16(13)27/h4-9,11,27,29H,2-3,10,12H2,1H3;3-8,10,28H,1-2,9,11,26H2
InChIKeyBTEVLFHASKBILT-UHFFFAOYSA-N
XLogP8.86
TPSA119.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.80
LogP ≤ 58.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide with MolForge

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Related Compounds

N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811962
2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 90013554
1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 160896240
ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate
CID 118428789
N-[1-[(4-tert-butylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811983
2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 149260817
N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71812001
N-[1-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811966
1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1,2,5-oxadiazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol
CID 72699897
2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 90068392
(E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol
CID 159719072
N-[4-[[3-[(4-tert-butylphenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]phenyl]methanesulfonamide
CID 11949830

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide?
The IUPAC name of 2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide (CID 157454574) is 2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide.
What is the SMILES notation for 2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide?
The canonical SMILES for 2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)CCCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.Nc1ccc2c(c1)CCCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide?
The InChIKey is BTEVLFHASKBILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N2O3S.C19H18F6N2O/c1-32(30,31)27-16-8-9-17-14(11-16)3-2-10-28(17)12-13-4-6-15(7-5-13)18(29,19(21,22)23)20(24,25)26;20-18(21,22)17(28,19(23,24)25)14-5-3-12(4-6-14)11-27-9-1-2-13-10-15(26)7-8-16(13)27/h4-9,11,27,29H,2-3,10,12H2,1H3;3-8,10,28H,1-2,9,11,26H2.
What are the key properties of 2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide?
2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide has a molecular weight of 886.80 g/mol, XLogP of 8.86, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide is sourced from PubChem (CID 157454574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).