3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea

C23H23F2N5O2 — CID 20782364

IUPAC3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(C(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C23H23F2N5O2/c1-29(21-6-8-30(9-7-21)22(31)17-13-26-27-14-17)23(32)28-20-4-2-15(3-5-20)16-10-18(24)12-19(25)11-16/h2-5,10-14,21H,6-9H2,1H3,(H,26,27)(H,28,32)
InChIKeyJQYIIEAVYCIBNX-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.12
Rot. Bonds4

About 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea

3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea (PubChem CID 20782364) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea
PubChem CID20782364
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(C(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C23H23F2N5O2/c1-29(21-6-8-30(9-7-21)22(31)17-13-26-27-14-17)23(32)28-20-4-2-15(3-5-20)16-10-18(24)12-19(25)11-16/h2-5,10-14,21H,6-9H2,1H3,(H,26,27)(H,28,32)
InChIKeyJQYIIEAVYCIBNX-UHFFFAOYSA-N
XLogP4.12
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea?
The IUPAC name of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea (CID 20782364) is 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea.
What is the SMILES notation for 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea?
The canonical SMILES for 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea is CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(C(=O)c2cn[nH]c2)CC1.
What is the InChIKey of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea?
The InChIKey is JQYIIEAVYCIBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-29(21-6-8-30(9-7-21)22(31)17-13-26-27-14-17)23(32)28-20-4-2-15(3-5-20)16-10-18(24)12-19(25)11-16/h2-5,10-14,21H,6-9H2,1H3,(H,26,27)(H,28,32).
What are the key properties of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea?
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea has a molecular weight of 439.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]urea is sourced from PubChem (CID 20782364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).