1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea

C24H25F3N4O — CID 71238015

IUPAC1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea
SMILESCC1CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ncccc23)CC1
InChIInChI=1S/C24H25F3N4O/c1-16-9-12-31(13-10-16)22-14-18(24(25,26)27)8-7-17(22)15-29-23(32)30-21-6-2-5-20-19(21)4-3-11-28-20/h2-8,11,14,16H,9-10,12-13,15H2,1H3,(H2,29,30,32)
InChIKeyBXIRMOYZLSLVOI-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.81
Rot. Bonds4

About 1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea

1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea (PubChem CID 71238015) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea.

Molecular Properties

Compound Name1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea
PubChem CID71238015
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea
SMILESCC1CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ncccc23)CC1
InChIInChI=1S/C24H25F3N4O/c1-16-9-12-31(13-10-16)22-14-18(24(25,26)27)8-7-17(22)15-29-23(32)30-21-6-2-5-20-19(21)4-3-11-28-20/h2-8,11,14,16H,9-10,12-13,15H2,1H3,(H2,29,30,32)
InChIKeyBXIRMOYZLSLVOI-UHFFFAOYSA-N
XLogP5.81
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea?
The IUPAC name of 1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea (CID 71238015) is 1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea.
What is the SMILES notation for 1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea?
The canonical SMILES for 1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea is CC1CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ncccc23)CC1.
What is the InChIKey of 1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea?
The InChIKey is BXIRMOYZLSLVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O/c1-16-9-12-31(13-10-16)22-14-18(24(25,26)27)8-7-17(22)15-29-23(32)30-21-6-2-5-20-19(21)4-3-11-28-20/h2-8,11,14,16H,9-10,12-13,15H2,1H3,(H2,29,30,32).
What are the key properties of 1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea?
1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea has a molecular weight of 442.49 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-quinolin-5-ylurea is sourced from PubChem (CID 71238015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).