1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea

C23H31FN4O2 — CID 171487620

IUPAC1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea
SMILESCc1ccc(CNC(=O)N(C)CC2CCN(CC(O)c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C23H31FN4O2/c1-17-3-8-21(25-13-17)14-26-23(30)27(2)15-18-9-11-28(12-10-18)16-22(29)19-4-6-20(24)7-5-19/h3-8,13,18,22,29H,9-12,14-16H2,1-2H3,(H,26,30)
InChIKeyWDNRDUDEKDUYKR-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.12
Rot. Bonds7

About 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea

1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea (PubChem CID 171487620) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea
PubChem CID171487620
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea
SMILESCc1ccc(CNC(=O)N(C)CC2CCN(CC(O)c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C23H31FN4O2/c1-17-3-8-21(25-13-17)14-26-23(30)27(2)15-18-9-11-28(12-10-18)16-22(29)19-4-6-20(24)7-5-19/h3-8,13,18,22,29H,9-12,14-16H2,1-2H3,(H,26,30)
InChIKeyWDNRDUDEKDUYKR-UHFFFAOYSA-N
XLogP3.12
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea?
The IUPAC name of 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea (CID 171487620) is 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea?
The canonical SMILES for 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea is Cc1ccc(CNC(=O)N(C)CC2CCN(CC(O)c3ccc(F)cc3)CC2)nc1.
What is the InChIKey of 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea?
The InChIKey is WDNRDUDEKDUYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-17-3-8-21(25-13-17)14-26-23(30)27(2)15-18-9-11-28(12-10-18)16-22(29)19-4-6-20(24)7-5-19/h3-8,13,18,22,29H,9-12,14-16H2,1-2H3,(H,26,30).
What are the key properties of 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea?
1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea has a molecular weight of 414.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea is sourced from PubChem (CID 171487620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).