[3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate

C30H33F3N2O5S — CID 19592134

IUPAC[3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1COc2c(cccc2OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C30H33F3N2O5S/c1-2-18-35(26-20-25-11-8-12-27(28(25)39-21-26)40-41(37,38)30(31,32)33)19-7-6-17-34-29(36)24-15-13-23(14-16-24)22-9-4-3-5-10-22/h3-5,8-16,26H,2,6-7,17-21H2,1H3,(H,34,36)
InChIKeyFMYRIPJPXOXLHS-UHFFFAOYSA-N
MW590.66 g/mol
LogP5.81
Rot. Bonds12

About [3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate

[3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate (PubChem CID 19592134) has the molecular formula C30H33F3N2O5S and a molecular weight of 590.66 g/mol. Its IUPAC name is [3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate
PubChem CID19592134
Molecular FormulaC30H33F3N2O5S
Molecular Weight590.66 g/mol
Exact Mass590.21
IUPAC Name[3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1COc2c(cccc2OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C30H33F3N2O5S/c1-2-18-35(26-20-25-11-8-12-27(28(25)39-21-26)40-41(37,38)30(31,32)33)19-7-6-17-34-29(36)24-15-13-23(14-16-24)22-9-4-3-5-10-22/h3-5,8-16,26H,2,6-7,17-21H2,1H3,(H,34,36)
InChIKeyFMYRIPJPXOXLHS-UHFFFAOYSA-N
XLogP5.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]benzamide
CID 10319624
N-[4-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide
CID 19592098
[(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
CID 22853674
(3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine
CID 129411882
1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride
CID 158289356
N-butyl-4-phenylbenzamide
CID 3637649
N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-4-[4-[[1-[2-[2-[2-[2-[2-[2-[4-[[4-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]phenyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]benzamide
CID 162644572
[3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide
CID 14330508
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate
CID 175230911
(3S)-3-N,3-N-dipropyl-3,4-dihydro-2H-chromene-3,8-diamine
CID 129384642
(3R)-8-(4-methoxyphenyl)-N,N-dipropyl-3,4-dihydro-2H-chromen-3-amine
CID 11151958
[4-[[(3S)-5-[2-(ethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate
CID 25062931

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate (CID 19592134) is [3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate is CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1COc2c(cccc2OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of [3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate?
The InChIKey is FMYRIPJPXOXLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O5S/c1-2-18-35(26-20-25-11-8-12-27(28(25)39-21-26)40-41(37,38)30(31,32)33)19-7-6-17-34-29(36)24-15-13-23(14-16-24)22-9-4-3-5-10-22/h3-5,8-16,26H,2,6-7,17-21H2,1H3,(H,34,36).
What are the key properties of [3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate?
[3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate has a molecular weight of 590.66 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 19592134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).