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

C24H23F2N5O2 — CID 20782399

IUPAC3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(C(=O)c2cncnc2)CC1
InChIInChI=1S/C24H23F2N5O2/c1-30(22-6-8-31(9-7-22)23(32)18-13-27-15-28-14-18)24(33)29-21-4-2-16(3-5-21)17-10-19(25)12-20(26)11-17/h2-5,10-15,22H,6-9H2,1H3,(H,29,33)
InChIKeySGBKXFBMSMXQOO-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.19
Rot. Bonds4

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

3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]urea (PubChem CID 20782399) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]urea
PubChem CID20782399
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(C(=O)c2cncnc2)CC1
InChIInChI=1S/C24H23F2N5O2/c1-30(22-6-8-31(9-7-22)23(32)18-13-27-15-28-14-18)24(33)29-21-4-2-16(3-5-21)17-10-19(25)12-20(26)11-17/h2-5,10-15,22H,6-9H2,1H3,(H,29,33)
InChIKeySGBKXFBMSMXQOO-UHFFFAOYSA-N
XLogP4.19
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]urea?
The IUPAC name of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]urea (CID 20782399) is 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]urea.
What is the SMILES notation for 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]urea?
The canonical SMILES for 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]urea is CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(C(=O)c2cncnc2)CC1.
What is the InChIKey of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]urea?
The InChIKey is SGBKXFBMSMXQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-30(22-6-8-31(9-7-22)23(32)18-13-27-15-28-14-18)24(33)29-21-4-2-16(3-5-21)17-10-19(25)12-20(26)11-17/h2-5,10-15,22H,6-9H2,1H3,(H,29,33).
What are the key properties of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]urea?
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]urea has a molecular weight of 451.48 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]urea is sourced from PubChem (CID 20782399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).