1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea

C28H28F3N3O2 — CID 66685021

IUPAC1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESO=C(Nc1cccc2c1CC(O)CC2)NC1CCN(Cc2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C28H28F3N3O2/c29-28(30,31)20-10-12-22-25(13-14-34(26(22)15-20)17-18-5-2-1-3-6-18)33-27(36)32-24-8-4-7-19-9-11-21(35)16-23(19)24/h1-8,10,12,15,21,25,35H,9,11,13-14,16-17H2,(H2,32,33,36)
InChIKeyDSWYUSNRGCVSQR-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.83
Rot. Bonds4

About 1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea

1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea (PubChem CID 66685021) has the molecular formula C28H28F3N3O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
PubChem CID66685021
Molecular FormulaC28H28F3N3O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESO=C(Nc1cccc2c1CC(O)CC2)NC1CCN(Cc2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C28H28F3N3O2/c29-28(30,31)20-10-12-22-25(13-14-34(26(22)15-20)17-18-5-2-1-3-6-18)33-27(36)32-24-8-4-7-19-9-11-21(35)16-23(19)24/h1-8,10,12,15,21,25,35H,9,11,13-14,16-17H2,(H2,32,33,36)
InChIKeyDSWYUSNRGCVSQR-UHFFFAOYSA-N
XLogP5.83
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea (CID 66685021) is 1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea is O=C(Nc1cccc2c1CC(O)CC2)NC1CCN(Cc2ccccc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The InChIKey is DSWYUSNRGCVSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O2/c29-28(30,31)20-10-12-22-25(13-14-34(26(22)15-20)17-18-5-2-1-3-6-18)33-27(36)32-24-8-4-7-19-9-11-21(35)16-23(19)24/h1-8,10,12,15,21,25,35H,9,11,13-14,16-17H2,(H2,32,33,36).
What are the key properties of 1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?
1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea has a molecular weight of 495.55 g/mol, XLogP of 5.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 66685021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).