1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea

C23H26F3N3O2 — CID 86938995

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCC(NC(=O)NCCCC(=O)N1CCc2ccccc2C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3N3O2/c1-16(18-8-4-9-20(14-18)23(24,25)26)28-22(31)27-12-5-10-21(30)29-13-11-17-6-2-3-7-19(17)15-29/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H2,27,28,31)
InChIKeyUTMYHRVIEFSUGE-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.43
Rot. Bonds6

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 86938995) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID86938995
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCC(NC(=O)NCCCC(=O)N1CCc2ccccc2C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3N3O2/c1-16(18-8-4-9-20(14-18)23(24,25)26)28-22(31)27-12-5-10-21(30)29-13-11-17-6-2-3-7-19(17)15-29/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H2,27,28,31)
InChIKeyUTMYHRVIEFSUGE-UHFFFAOYSA-N
XLogP4.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea with MolForge

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Related Compounds

(2R)-2-chloro-N-[2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]ethyl]propanamide
CID 95150741
1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 27533694
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
N-[4-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]butyl]benzamide
CID 51181257
4-(cyclohexylcarbamoylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 16621291
1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 51126470
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 86939008
3-(phenylcarbamoylamino)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 40817603
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474626
4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
CID 63153399
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111828287
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine
CID 111830795

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 86938995) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea is CC(NC(=O)NCCCC(=O)N1CCc2ccccc2C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is UTMYHRVIEFSUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-16(18-8-4-9-20(14-18)23(24,25)26)28-22(31)27-12-5-10-21(30)29-13-11-17-6-2-3-7-19(17)15-29/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H2,27,28,31).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 433.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 86938995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).