1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea

C23H24F3N5O2 — CID 162666624

IUPAC1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3ccc(=O)[nH]c3c2)CC1
InChIInChI=1S/C23H24F3N5O2/c1-14-8-10-31(11-9-14)21-16(3-6-19(30-21)23(24,25)26)13-27-22(33)28-17-5-2-15-4-7-20(32)29-18(15)12-17/h2-7,12,14H,8-11,13H2,1H3,(H,29,32)(H2,27,28,33)
InChIKeyQJUJCYVLPHSQJV-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.50
Rot. Bonds4

About 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea

1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea (PubChem CID 162666624) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea.

Molecular Properties

Compound Name1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea
PubChem CID162666624
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3ccc(=O)[nH]c3c2)CC1
InChIInChI=1S/C23H24F3N5O2/c1-14-8-10-31(11-9-14)21-16(3-6-19(30-21)23(24,25)26)13-27-22(33)28-17-5-2-15-4-7-20(32)29-18(15)12-17/h2-7,12,14H,8-11,13H2,1H3,(H,29,32)(H2,27,28,33)
InChIKeyQJUJCYVLPHSQJV-UHFFFAOYSA-N
XLogP4.50
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea?
The IUPAC name of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea (CID 162666624) is 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea.
What is the SMILES notation for 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea?
The canonical SMILES for 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3ccc(=O)[nH]c3c2)CC1.
What is the InChIKey of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea?
The InChIKey is QJUJCYVLPHSQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-14-8-10-31(11-9-14)21-16(3-6-19(30-21)23(24,25)26)13-27-22(33)28-17-5-2-15-4-7-20(32)29-18(15)12-17/h2-7,12,14H,8-11,13H2,1H3,(H,29,32)(H2,27,28,33).
What are the key properties of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea?
1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea has a molecular weight of 459.47 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea is sourced from PubChem (CID 162666624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).