1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea

C24H25F4N5O — CID 126711674

IUPAC1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccn[nH]2)CC1
InChIInChI=1S/C24H25F4N5O/c25-19-12-18(24(26,27)28)13-21(14-19)30-23(34)33(15-17-4-2-1-3-5-17)22-7-10-32(11-8-22)16-20-6-9-29-31-20/h1-6,9,12-14,22H,7-8,10-11,15-16H2,(H,29,31)(H,30,34)
InChIKeyPQXCXXYTQUCVEF-UHFFFAOYSA-N
MW475.49 g/mol
LogP5.27
Rot. Bonds6

About 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea

1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea (PubChem CID 126711674) has the molecular formula C24H25F4N5O and a molecular weight of 475.49 g/mol. Its IUPAC name is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea
PubChem CID126711674
Molecular FormulaC24H25F4N5O
Molecular Weight475.49 g/mol
Exact Mass475.20
IUPAC Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccn[nH]2)CC1
InChIInChI=1S/C24H25F4N5O/c25-19-12-18(24(26,27)28)13-21(14-19)30-23(34)33(15-17-4-2-1-3-5-17)22-7-10-32(11-8-22)16-20-6-9-29-31-20/h1-6,9,12-14,22H,7-8,10-11,15-16H2,(H,29,31)(H,30,34)
InChIKeyPQXCXXYTQUCVEF-UHFFFAOYSA-N
XLogP5.27
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea (CID 126711674) is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea is O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccn[nH]2)CC1.
What is the InChIKey of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea?
The InChIKey is PQXCXXYTQUCVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5O/c25-19-12-18(24(26,27)28)13-21(14-19)30-23(34)33(15-17-4-2-1-3-5-17)22-7-10-32(11-8-22)16-20-6-9-29-31-20/h1-6,9,12-14,22H,7-8,10-11,15-16H2,(H,29,31)(H,30,34).
What are the key properties of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea?
1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea has a molecular weight of 475.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 126711674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).