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

C19H22F3N5O2 — CID 71238189

IUPAC1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(6-oxo-1H-pyridin-3-yl)urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(=O)[nH]c2)CC1
InChIInChI=1S/C19H22F3N5O2/c1-12-6-8-27(9-7-12)17-13(2-4-15(26-17)19(20,21)22)10-24-18(29)25-14-3-5-16(28)23-11-14/h2-5,11-12H,6-10H2,1H3,(H,23,28)(H2,24,25,29)
InChIKeyDWZKKCLYSRYXIR-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.35
Rot. Bonds4

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

1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(6-oxo-1H-pyridin-3-yl)urea (PubChem CID 71238189) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(6-oxo-1H-pyridin-3-yl)urea.

Molecular Properties

Compound Name1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(6-oxo-1H-pyridin-3-yl)urea
PubChem CID71238189
Molecular FormulaC19H22F3N5O2
Molecular Weight409.41 g/mol
Exact Mass409.17
IUPAC Name1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(6-oxo-1H-pyridin-3-yl)urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(=O)[nH]c2)CC1
InChIInChI=1S/C19H22F3N5O2/c1-12-6-8-27(9-7-12)17-13(2-4-15(26-17)19(20,21)22)10-24-18(29)25-14-3-5-16(28)23-11-14/h2-5,11-12H,6-10H2,1H3,(H,23,28)(H2,24,25,29)
InChIKeyDWZKKCLYSRYXIR-UHFFFAOYSA-N
XLogP3.35
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.35
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-(6-oxo-1H-pyridin-3-yl)urea?
The IUPAC name of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(6-oxo-1H-pyridin-3-yl)urea (CID 71238189) is 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(6-oxo-1H-pyridin-3-yl)urea.
What is the SMILES notation for 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(6-oxo-1H-pyridin-3-yl)urea?
The canonical SMILES for 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(6-oxo-1H-pyridin-3-yl)urea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(=O)[nH]c2)CC1.
What is the InChIKey of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(6-oxo-1H-pyridin-3-yl)urea?
The InChIKey is DWZKKCLYSRYXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2/c1-12-6-8-27(9-7-12)17-13(2-4-15(26-17)19(20,21)22)10-24-18(29)25-14-3-5-16(28)23-11-14/h2-5,11-12H,6-10H2,1H3,(H,23,28)(H2,24,25,29).
What are the key properties of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(6-oxo-1H-pyridin-3-yl)urea?
1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(6-oxo-1H-pyridin-3-yl)urea has a molecular weight of 409.41 g/mol, XLogP of 3.35, 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-(6-oxo-1H-pyridin-3-yl)urea is sourced from PubChem (CID 71238189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).