(3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C34H40F4N4O4S — CID 59792098

IUPAC(3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESO=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1)N[C@@H]1CCc2cc(CNCCCN3CCOCC3)ccc2C1
InChIInChI=1S/C34H40F4N4O4S/c35-29-10-7-25(8-11-29)32(41-47(44,45)31-4-1-3-28(21-31)34(36,37)38)22-33(43)40-30-12-9-26-19-24(5-6-27(26)20-30)23-39-13-2-14-42-15-17-46-18-16-42/h1,3-8,10-11,19,21,30,32,39,41H,2,9,12-18,20,22-23H2,(H,40,43)/t30-,32-/m1/s1
InChIKeyJTLXWWFJHFAPMR-XLJNKUFUSA-N
MW676.78 g/mol
LogP4.74
Rot. Bonds13

About (3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

(3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 59792098) has the molecular formula C34H40F4N4O4S and a molecular weight of 676.78 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID59792098
Molecular FormulaC34H40F4N4O4S
Molecular Weight676.78 g/mol
Exact Mass676.27
IUPAC Name(3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESO=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1)N[C@@H]1CCc2cc(CNCCCN3CCOCC3)ccc2C1
InChIInChI=1S/C34H40F4N4O4S/c35-29-10-7-25(8-11-29)32(41-47(44,45)31-4-1-3-28(21-31)34(36,37)38)22-33(43)40-30-12-9-26-19-24(5-6-27(26)20-30)23-39-13-2-14-42-15-17-46-18-16-42/h1,3-8,10-11,19,21,30,32,39,41H,2,9,12-18,20,22-23H2,(H,40,43)/t30-,32-/m1/s1
InChIKeyJTLXWWFJHFAPMR-XLJNKUFUSA-N
XLogP4.74
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.78
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11444842
(3R)-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792193
(3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792108
N-[6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68930782
(3R)-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11284846
N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68932209
N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 8844992
(3R)-3-phenyl-N-[(1R)-6-(1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792105
(3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792168
N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68931029
N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide
CID 67135077
(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792182

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of (3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 59792098) is (3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1)N[C@@H]1CCc2cc(CNCCCN3CCOCC3)ccc2C1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is JTLXWWFJHFAPMR-XLJNKUFUSA-N. The full InChI is InChI=1S/C34H40F4N4O4S/c35-29-10-7-25(8-11-29)32(41-47(44,45)31-4-1-3-28(21-31)34(36,37)38)22-33(43)40-30-12-9-26-19-24(5-6-27(26)20-30)23-39-13-2-14-42-15-17-46-18-16-42/h1,3-8,10-11,19,21,30,32,39,41H,2,9,12-18,20,22-23H2,(H,40,43)/t30-,32-/m1/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
(3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 676.78 g/mol, XLogP of 4.74, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-N-[(2R)-6-[(3-morpholin-4-ylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 59792098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).