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

C21H29FN4O3 — CID 171487586

IUPAC1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(2-methyl-1,3-oxazol-5-yl)methyl]urea
SMILESCc1ncc(CNC(=O)N(C)CC2CCN(CC(O)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C21H29FN4O3/c1-15-23-11-19(29-15)12-24-21(28)25(2)13-16-7-9-26(10-8-16)14-20(27)17-3-5-18(22)6-4-17/h3-6,11,16,20,27H,7-10,12-14H2,1-2H3,(H,24,28)
InChIKeyMLNMZJAGEQESIT-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.71
Rot. Bonds7

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

1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(2-methyl-1,3-oxazol-5-yl)methyl]urea (PubChem CID 171487586) has the molecular formula C21H29FN4O3 and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(2-methyl-1,3-oxazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(2-methyl-1,3-oxazol-5-yl)methyl]urea
PubChem CID171487586
Molecular FormulaC21H29FN4O3
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC Name1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(2-methyl-1,3-oxazol-5-yl)methyl]urea
SMILESCc1ncc(CNC(=O)N(C)CC2CCN(CC(O)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C21H29FN4O3/c1-15-23-11-19(29-15)12-24-21(28)25(2)13-16-7-9-26(10-8-16)14-20(27)17-3-5-18(22)6-4-17/h3-6,11,16,20,27H,7-10,12-14H2,1-2H3,(H,24,28)
InChIKeyMLNMZJAGEQESIT-UHFFFAOYSA-N
XLogP2.71
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(2-methyl-1,3-oxazol-5-yl)methyl]urea?
The IUPAC name of 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(2-methyl-1,3-oxazol-5-yl)methyl]urea (CID 171487586) is 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(2-methyl-1,3-oxazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(2-methyl-1,3-oxazol-5-yl)methyl]urea?
The canonical SMILES for 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(2-methyl-1,3-oxazol-5-yl)methyl]urea is Cc1ncc(CNC(=O)N(C)CC2CCN(CC(O)c3ccc(F)cc3)CC2)o1.
What is the InChIKey of 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(2-methyl-1,3-oxazol-5-yl)methyl]urea?
The InChIKey is MLNMZJAGEQESIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O3/c1-15-23-11-19(29-15)12-24-21(28)25(2)13-16-7-9-26(10-8-16)14-20(27)17-3-5-18(22)6-4-17/h3-6,11,16,20,27H,7-10,12-14H2,1-2H3,(H,24,28).
What are the key properties of 1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(2-methyl-1,3-oxazol-5-yl)methyl]urea?
1-[[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(2-methyl-1,3-oxazol-5-yl)methyl]urea has a molecular weight of 404.49 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(2-methyl-1,3-oxazol-5-yl)methyl]urea is sourced from PubChem (CID 171487586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).