3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea

C18H27F2N3O — CID 95572634

IUPAC3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
SMILESC[C@@H](Cc1c(F)cccc1F)NC(=O)N(C)CC1CCN(C)CC1
InChIInChI=1S/C18H27F2N3O/c1-13(11-15-16(19)5-4-6-17(15)20)21-18(24)23(3)12-14-7-9-22(2)10-8-14/h4-6,13-14H,7-12H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyIHHFYZFXASJCKB-ZDUSSCGKSA-N
MW339.43 g/mol
LogP2.88
Rot. Bonds5

About 3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea

3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea (PubChem CID 95572634) has the molecular formula C18H27F2N3O and a molecular weight of 339.43 g/mol. Its IUPAC name is 3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
PubChem CID95572634
Molecular FormulaC18H27F2N3O
Molecular Weight339.43 g/mol
Exact Mass339.21
IUPAC Name3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
SMILESC[C@@H](Cc1c(F)cccc1F)NC(=O)N(C)CC1CCN(C)CC1
InChIInChI=1S/C18H27F2N3O/c1-13(11-15-16(19)5-4-6-17(15)20)21-18(24)23(3)12-14-7-9-22(2)10-8-14/h4-6,13-14H,7-12H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyIHHFYZFXASJCKB-ZDUSSCGKSA-N
XLogP2.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
The IUPAC name of 3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea (CID 95572634) is 3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea is C[C@@H](Cc1c(F)cccc1F)NC(=O)N(C)CC1CCN(C)CC1.
What is the InChIKey of 3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
The InChIKey is IHHFYZFXASJCKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27F2N3O/c1-13(11-15-16(19)5-4-6-17(15)20)21-18(24)23(3)12-14-7-9-22(2)10-8-14/h4-6,13-14H,7-12H2,1-3H3,(H,21,24)/t13-/m0/s1.
What are the key properties of 3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea has a molecular weight of 339.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 95572634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).