1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea

C17H26F2N4O — CID 91920983

IUPAC1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NC[C@H]1CCN(Cc2ccc(F)cc2F)C[C@H]1N(C)C
InChIInChI=1S/C17H26F2N4O/c1-20-17(24)21-9-12-6-7-23(11-16(12)22(2)3)10-13-4-5-14(18)8-15(13)19/h4-5,8,12,16H,6-7,9-11H2,1-3H3,(H2,20,21,24)/t12-,16-/m1/s1
InChIKeyJZOJMUATYRXKPP-MLGOLLRUSA-N
MW340.42 g/mol
LogP1.65
Rot. Bonds5

About 1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea

1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea (PubChem CID 91920983) has the molecular formula C17H26F2N4O and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea
PubChem CID91920983
Molecular FormulaC17H26F2N4O
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Name1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NC[C@H]1CCN(Cc2ccc(F)cc2F)C[C@H]1N(C)C
InChIInChI=1S/C17H26F2N4O/c1-20-17(24)21-9-12-6-7-23(11-16(12)22(2)3)10-13-4-5-14(18)8-15(13)19/h4-5,8,12,16H,6-7,9-11H2,1-3H3,(H2,20,21,24)/t12-,16-/m1/s1
InChIKeyJZOJMUATYRXKPP-MLGOLLRUSA-N
XLogP1.65
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea?
The IUPAC name of 1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea (CID 91920983) is 1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea?
The canonical SMILES for 1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea is CNC(=O)NC[C@H]1CCN(Cc2ccc(F)cc2F)C[C@H]1N(C)C.
What is the InChIKey of 1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea?
The InChIKey is JZOJMUATYRXKPP-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H26F2N4O/c1-20-17(24)21-9-12-6-7-23(11-16(12)22(2)3)10-13-4-5-14(18)8-15(13)19/h4-5,8,12,16H,6-7,9-11H2,1-3H3,(H2,20,21,24)/t12-,16-/m1/s1.
What are the key properties of 1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea?
1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea has a molecular weight of 340.42 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea is sourced from PubChem (CID 91920983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).