1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea

C21H28F3N5O2 — CID 59420890

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1cc(OC2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H28F3N5O2/c1-20(2,3)17-12-18(29(4)28-17)27-19(30)26-14-9-13(21(22,23)24)10-16(11-14)31-15-5-7-25-8-6-15/h9-12,15,25H,5-8H2,1-4H3,(H2,26,27,30)
InChIKeyFCAXWDZYCOJCGH-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.51
Rot. Bonds4

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 59420890) has the molecular formula C21H28F3N5O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea
PubChem CID59420890
Molecular FormulaC21H28F3N5O2
Molecular Weight439.48 g/mol
Exact Mass439.22
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1cc(OC2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H28F3N5O2/c1-20(2,3)17-12-18(29(4)28-17)27-19(30)26-14-9-13(21(22,23)24)10-16(11-14)31-15-5-7-25-8-6-15/h9-12,15,25H,5-8H2,1-4H3,(H2,26,27,30)
InChIKeyFCAXWDZYCOJCGH-UHFFFAOYSA-N
XLogP4.51
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea (CID 59420890) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cc(OC2CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is FCAXWDZYCOJCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O2/c1-20(2,3)17-12-18(29(4)28-17)27-19(30)26-14-9-13(21(22,23)24)10-16(11-14)31-15-5-7-25-8-6-15/h9-12,15,25H,5-8H2,1-4H3,(H2,26,27,30).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 439.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59420890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).