1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea

C24H27F2N5O2 — CID 45486727

IUPAC1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2cc(F)cc(F)c2)ccc1OCCN1CCCCC1
InChIInChI=1S/C24H27F2N5O2/c1-30-22(7-8-27-30)21-16-19(28-24(32)29-20-14-17(25)13-18(26)15-20)5-6-23(21)33-12-11-31-9-3-2-4-10-31/h5-8,13-16H,2-4,9-12H2,1H3,(H2,28,29,32)
InChIKeyPMBOIKIKZXCKLE-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.87
Rot. Bonds7

About 1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea

1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (PubChem CID 45486727) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
PubChem CID45486727
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2cc(F)cc(F)c2)ccc1OCCN1CCCCC1
InChIInChI=1S/C24H27F2N5O2/c1-30-22(7-8-27-30)21-16-19(28-24(32)29-20-14-17(25)13-18(26)15-20)5-6-23(21)33-12-11-31-9-3-2-4-10-31/h5-8,13-16H,2-4,9-12H2,1H3,(H2,28,29,32)
InChIKeyPMBOIKIKZXCKLE-UHFFFAOYSA-N
XLogP4.87
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (CID 45486727) is 1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is Cn1nccc1-c1cc(NC(=O)Nc2cc(F)cc(F)c2)ccc1OCCN1CCCCC1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The InChIKey is PMBOIKIKZXCKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-30-22(7-8-27-30)21-16-19(28-24(32)29-20-14-17(25)13-18(26)15-20)5-6-23(21)33-12-11-31-9-3-2-4-10-31/h5-8,13-16H,2-4,9-12H2,1H3,(H2,28,29,32).
What are the key properties of 1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea has a molecular weight of 455.51 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 45486727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).