3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

C35H36F3N3O4S — CID 68933542

IUPAC3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccc(C(F)(F)F)cc1)NC1CCOc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C35H36F3N3O4S/c36-35(37,38)28-12-9-26(10-13-28)32(40-46(43,44)29-14-11-25-6-2-3-7-27(25)21-29)22-34(42)39-31-16-19-45-33-20-24(8-15-30(31)33)23-41-17-4-1-5-18-41/h2-3,6-15,20-21,31-32,40H,1,4-5,16-19,22-23H2,(H,39,42)
InChIKeyGJIKJLBXYAWIHX-UHFFFAOYSA-N
MW651.75 g/mol
LogP6.89
Rot. Bonds9

About 3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 68933542) has the molecular formula C35H36F3N3O4S and a molecular weight of 651.75 g/mol. Its IUPAC name is 3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID68933542
Molecular FormulaC35H36F3N3O4S
Molecular Weight651.75 g/mol
Exact Mass651.24
IUPAC Name3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccc(C(F)(F)F)cc1)NC1CCOc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C35H36F3N3O4S/c36-35(37,38)28-12-9-26(10-13-28)32(40-46(43,44)29-14-11-25-6-2-3-7-27(25)21-29)22-34(42)39-31-16-19-45-33-20-24(8-15-30(31)33)23-41-17-4-1-5-18-41/h2-3,6-15,20-21,31-32,40H,1,4-5,16-19,22-23H2,(H,39,42)
InChIKeyGJIKJLBXYAWIHX-UHFFFAOYSA-N
XLogP6.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.75
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Chroman 28
CID 16108961
(R)-3-(4-fluorophenyl)-N-((R)-7-(piperidin-1-ylmethyl)chroman-4-yl)-3-(3-(trifluoromethyl)phenylsulfonamido)-propanamide
CID 16221282
(R)-N-((R)-7-((tert-butylamino)methyl)chroman-4-yl)-3-phenyl-3-(3-(trifluoromethyl)phenylsulfonamido)propanamide
CID 11421944
(R)-N-((R)-7-((tert-butylamino)methyl)chroman-4-yl)-3-(naphthalene-3-sulfonamido)-3-phenylpropanamide
CID 16220916
(R)-N-((R)-7-((tert-butylamino)methyl)chroman-4-yl)-3-phenyl-3-(2-(trifluoromethyl)phenylsulfonamido)propanamide
CID 16220988
(R)-N-((R)-7-((tert-butylamino)methyl)chroman-4-yl)-3-phenyl-3-(4-(trifluoromethyl)phenylsulfonamido)propanamide
CID 16220989
(R)-N-((R)-7-((tert-butylamino)methyl)chroman-4-yl)-3-(4-fluorophenyl)-3-(3-(trifluoromethyl)phenylsulfonamido)-propanamide
CID 16221055
(R)-3-(4-fluorophenyl)-N-((R)-7-((2-methoxyethylamino)methyl)chroman-4-yl)-3-(3-(trifluoromethyl)phenylsulfonamido)-propanamide
CID 16221056
(R)-3-(4-fluorophenyl)-N-((R)-7-((isobutylamino)methyl)chroman-4-yl)-3-(3-(trifluoromethyl)phenylsulfonamido)-propanamide
CID 16221057
(R)-3-(4-fluorophenyl)-N-((R)-7-(pyrrolidin-1-ylmethyl)chroman-4-yl)-3-(3-(trifluoromethyl)phenylsulfonamido)-propanamide
CID 16221108
(R)-N-((R)-7-((tert-butylamino)methyl)chroman-4-yl)-3-(4-tert-butylphenylsulfonamido)-3-phenylpropanamide
CID 16221164
(R)-N-((R)-7-((tert-butylamino)methyl)chroman-4-yl)-3-(4-cyanophenyl)-3-(3-(trifluoromethyl)phenylsulfonamido)-propanamide
CID 16221227

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 68933542) is 3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is O=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccc(C(F)(F)F)cc1)NC1CCOc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of 3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is GJIKJLBXYAWIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O4S/c36-35(37,38)28-12-9-26(10-13-28)32(40-46(43,44)29-14-11-25-6-2-3-7-27(25)21-29)22-34(42)39-31-16-19-45-33-20-24(8-15-30(31)33)23-41-17-4-1-5-18-41/h2-3,6-15,20-21,31-32,40H,1,4-5,16-19,22-23H2,(H,39,42).
What are the key properties of 3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 651.75 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 68933542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).