N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C30H34F3N3O4S — CID 68931029

IUPACN-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCC(C)(C)NCc1ccc2c(c1)OCCC2NC(=O)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C30H34F3N3O4S/c1-29(2,3)34-19-20-12-13-24-25(14-15-40-27(24)16-20)35-28(37)18-26(21-8-5-4-6-9-21)36-41(38,39)23-11-7-10-22(17-23)30(31,32)33/h4-13,16-17,25-26,34,36H,14-15,18-19H2,1-3H3,(H,35,37)
InChIKeyWLZHGXRFLCIBPM-UHFFFAOYSA-N
MW589.68 g/mol
LogP5.64
Rot. Bonds9

About N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 68931029) has the molecular formula C30H34F3N3O4S and a molecular weight of 589.68 g/mol. Its IUPAC name is N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID68931029
Molecular FormulaC30H34F3N3O4S
Molecular Weight589.68 g/mol
Exact Mass589.22
IUPAC NameN-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCC(C)(C)NCc1ccc2c(c1)OCCC2NC(=O)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C30H34F3N3O4S/c1-29(2,3)34-19-20-12-13-24-25(14-15-40-27(24)16-20)35-28(37)18-26(21-8-5-4-6-9-21)36-41(38,39)23-11-7-10-22(17-23)30(31,32)33/h4-13,16-17,25-26,34,36H,14-15,18-19H2,1-3H3,(H,35,37)
InChIKeyWLZHGXRFLCIBPM-UHFFFAOYSA-N
XLogP5.64
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.68
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide
CID 59792308
(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
(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
N-[6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68930782
3-(3,5-dichlorophenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68927786
3-[(4-tert-butylphenyl)sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
CID 68934588
(3R)-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792193
(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792149
(3R)-N-[7-(2-aminoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexa-1,3,4,5-tetraen-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 162580156
N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68932209
(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide
CID 11664296
(3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792168

Frequently Asked Questions

What is the IUPAC name of N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 68931029) is N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is CC(C)(C)NCc1ccc2c(c1)OCCC2NC(=O)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is WLZHGXRFLCIBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O4S/c1-29(2,3)34-19-20-12-13-24-25(14-15-40-27(24)16-20)35-28(37)18-26(21-8-5-4-6-9-21)36-41(38,39)23-11-7-10-22(17-23)30(31,32)33/h4-13,16-17,25-26,34,36H,14-15,18-19H2,1-3H3,(H,35,37).
What are the key properties of N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 589.68 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 68931029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).