1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

C22H29F3N6O2 — CID 71238218

IUPAC1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(N(C)CCO)nc2)CC1
InChIInChI=1S/C22H29F3N6O2/c1-15-7-9-31(10-8-15)20-16(3-5-18(29-20)22(23,24)25)13-27-21(33)28-17-4-6-19(26-14-17)30(2)11-12-32/h3-6,14-15,32H,7-13H2,1-2H3,(H2,27,28,33)
InChIKeyHZVQEVSGZDPUNW-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.48
Rot. Bonds7

About 1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 71238218) has the molecular formula C22H29F3N6O2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID71238218
Molecular FormulaC22H29F3N6O2
Molecular Weight466.51 g/mol
Exact Mass466.23
IUPAC Name1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(N(C)CCO)nc2)CC1
InChIInChI=1S/C22H29F3N6O2/c1-15-7-9-31(10-8-15)20-16(3-5-18(29-20)22(23,24)25)13-27-21(33)28-17-4-6-19(26-14-17)30(2)11-12-32/h3-6,14-15,32H,7-13H2,1-2H3,(H2,27,28,33)
InChIKeyHZVQEVSGZDPUNW-UHFFFAOYSA-N
XLogP3.48
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 71238218) is 1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(N(C)CCO)nc2)CC1.
What is the InChIKey of 1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is HZVQEVSGZDPUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O2/c1-15-7-9-31(10-8-15)20-16(3-5-18(29-20)22(23,24)25)13-27-21(33)28-17-4-6-19(26-14-17)30(2)11-12-32/h3-6,14-15,32H,7-13H2,1-2H3,(H2,27,28,33).
What are the key properties of 1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 466.51 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 71238218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).