1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea

C17H16F3N3O — CID 66935505

IUPAC1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)CCNC2
InChIInChI=1S/C17H16F3N3O/c18-17(19,20)13-2-5-14(6-3-13)22-16(24)23-15-4-1-12-10-21-8-7-11(12)9-15/h1-6,9,21H,7-8,10H2,(H2,22,23,24)
InChIKeyPIYNSGXJEUMEOU-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.00
Rot. Bonds2

About 1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea

1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 66935505) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID66935505
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)CCNC2
InChIInChI=1S/C17H16F3N3O/c18-17(19,20)13-2-5-14(6-3-13)22-16(24)23-15-4-1-12-10-21-8-7-11(12)9-15/h1-6,9,21H,7-8,10H2,(H2,22,23,24)
InChIKeyPIYNSGXJEUMEOU-UHFFFAOYSA-N
XLogP4.00
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 63901955
1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 66935877
1-[3-(dimethylamino)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 66935946
1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride
CID 66935452
1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride
CID 129137388
4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 121005559
3-hydroxy-3-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)butanamide;hydrochloride
CID 122447433
1-(cyclohexylmethyl)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 66936252
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 19433217
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90524961
1-(2-oxo-1-propan-2-yl-3,4-dihydroquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 135144208

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 66935505) is 1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)CCNC2.
What is the InChIKey of 1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is PIYNSGXJEUMEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O/c18-17(19,20)13-2-5-14(6-3-13)22-16(24)23-15-4-1-12-10-21-8-7-11(12)9-15/h1-6,9,21H,7-8,10H2,(H2,22,23,24).
What are the key properties of 1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 335.33 g/mol, XLogP of 4.00, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66935505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).