1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C23H21F3N4O2 — CID 11590332

IUPAC1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1CCN(c2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C23H21F3N4O2/c1-15-12-14-30(20-7-3-2-5-18(15)20)21-19(6-4-13-27-21)29-22(31)28-16-8-10-17(11-9-16)32-23(24,25)26/h2-11,13,15H,12,14H2,1H3,(H2,28,29,31)
InChIKeyPSPOSUWYJCMUOO-UHFFFAOYSA-N
MW442.44 g/mol
LogP6.27
Rot. Bonds4

About 1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11590332) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11590332
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1CCN(c2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C23H21F3N4O2/c1-15-12-14-30(20-7-3-2-5-18(15)20)21-19(6-4-13-27-21)29-22(31)28-16-8-10-17(11-9-16)32-23(24,25)26/h2-11,13,15H,12,14H2,1H3,(H2,28,29,31)
InChIKeyPSPOSUWYJCMUOO-UHFFFAOYSA-N
XLogP6.27
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11590332) is 1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC1CCN(c2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is PSPOSUWYJCMUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-15-12-14-30(20-7-3-2-5-18(15)20)21-19(6-4-13-27-21)29-22(31)28-16-8-10-17(11-9-16)32-23(24,25)26/h2-11,13,15H,12,14H2,1H3,(H2,28,29,31).
What are the key properties of 1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 442.44 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11590332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).