3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea

C23H29F2N5O2 — CID 10275367

IUPAC3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea
SMILESCN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)cn1)C1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C23H29F2N5O2/c1-23(2,3)12-21(31)30-7-5-18(6-8-30)29(4)22(32)28-20-14-26-19(13-27-20)15-9-16(24)11-17(25)10-15/h9-11,13-14,18H,5-8,12H2,1-4H3,(H,27,28,32)
InChIKeyNBZMHNGAMOMIGE-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.31
Rot. Bonds4

About 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea

3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea (PubChem CID 10275367) has the molecular formula C23H29F2N5O2 and a molecular weight of 445.51 g/mol. Its IUPAC name is 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea
PubChem CID10275367
Molecular FormulaC23H29F2N5O2
Molecular Weight445.51 g/mol
Exact Mass445.23
IUPAC Name3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea
SMILESCN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)cn1)C1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C23H29F2N5O2/c1-23(2,3)12-21(31)30-7-5-18(6-8-30)29(4)22(32)28-20-14-26-19(13-27-20)15-9-16(24)11-17(25)10-15/h9-11,13-14,18H,5-8,12H2,1-4H3,(H,27,28,32)
InChIKeyNBZMHNGAMOMIGE-UHFFFAOYSA-N
XLogP4.31
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea?
The IUPAC name of 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea (CID 10275367) is 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea?
The canonical SMILES for 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea is CN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)cn1)C1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea?
The InChIKey is NBZMHNGAMOMIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O2/c1-23(2,3)12-21(31)30-7-5-18(6-8-30)29(4)22(32)28-20-14-26-19(13-27-20)15-9-16(24)11-17(25)10-15/h9-11,13-14,18H,5-8,12H2,1-4H3,(H,27,28,32).
What are the key properties of 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea?
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea has a molecular weight of 445.51 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea is sourced from PubChem (CID 10275367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).