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

C24H26F3N5O — CID 126696317

IUPAC1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccn[nH]2)CC1
InChIInChI=1S/C24H26F3N5O/c25-24(26,27)19-7-4-8-20(15-19)29-23(33)32(16-18-5-2-1-3-6-18)22-10-13-31(14-11-22)17-21-9-12-28-30-21/h1-9,12,15,22H,10-11,13-14,16-17H2,(H,28,30)(H,29,33)
InChIKeyRMCZPCTWNHWLKN-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.13
Rot. Bonds6

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

1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696317) has the molecular formula C24H26F3N5O and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696317
Molecular FormulaC24H26F3N5O
Molecular Weight457.50 g/mol
Exact Mass457.21
IUPAC Name1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccn[nH]2)CC1
InChIInChI=1S/C24H26F3N5O/c25-24(26,27)19-7-4-8-20(15-19)29-23(33)32(16-18-5-2-1-3-6-18)22-10-13-31(14-11-22)17-21-9-12-28-30-21/h1-9,12,15,22H,10-11,13-14,16-17H2,(H,28,30)(H,29,33)
InChIKeyRMCZPCTWNHWLKN-UHFFFAOYSA-N
XLogP5.13
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 126696317) is 1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccn[nH]2)CC1.
What is the InChIKey of 1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is RMCZPCTWNHWLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O/c25-24(26,27)19-7-4-8-20(15-19)29-23(33)32(16-18-5-2-1-3-6-18)22-10-13-31(14-11-22)17-21-9-12-28-30-21/h1-9,12,15,22H,10-11,13-14,16-17H2,(H,28,30)(H,29,33).
What are the key properties of 1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 457.50 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).