1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

C18H30F3N5O2 — CID 55746281

IUPAC1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCn1ccnc1C(O)(CCNC(=O)NCC(C)(C)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C18H30F3N5O2/c1-16(2,26-10-5-4-6-11-26)13-24-15(27)23-8-7-17(28,18(19,20)21)14-22-9-12-25(14)3/h9,12,28H,4-8,10-11,13H2,1-3H3,(H2,23,24,27)
InChIKeyVJOIRNSWNWEDHH-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.12
Rot. Bonds7

About 1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (PubChem CID 55746281) has the molecular formula C18H30F3N5O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

Molecular Properties

Compound Name1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
PubChem CID55746281
Molecular FormulaC18H30F3N5O2
Molecular Weight405.47 g/mol
Exact Mass405.24
IUPAC Name1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCn1ccnc1C(O)(CCNC(=O)NCC(C)(C)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C18H30F3N5O2/c1-16(2,26-10-5-4-6-11-26)13-24-15(27)23-8-7-17(28,18(19,20)21)14-22-9-12-25(14)3/h9,12,28H,4-8,10-11,13H2,1-3H3,(H2,23,24,27)
InChIKeyVJOIRNSWNWEDHH-UHFFFAOYSA-N
XLogP2.12
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The IUPAC name of 1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (CID 55746281) is 1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.
What is the SMILES notation for 1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The canonical SMILES for 1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is Cn1ccnc1C(O)(CCNC(=O)NCC(C)(C)N1CCCCC1)C(F)(F)F.
What is the InChIKey of 1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The InChIKey is VJOIRNSWNWEDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N5O2/c1-16(2,26-10-5-4-6-11-26)13-24-15(27)23-8-7-17(28,18(19,20)21)14-22-9-12-25(14)3/h9,12,28H,4-8,10-11,13H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea has a molecular weight of 405.47 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-piperidin-1-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is sourced from PubChem (CID 55746281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).