1-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C25H28F3N5O2 — CID 45486696

IUPAC1-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)ccc1OCCN1CCCCC1
InChIInChI=1S/C25H28F3N5O2/c1-32-22(11-12-29-32)21-17-20(9-10-23(21)35-16-15-33-13-3-2-4-14-33)31-24(34)30-19-7-5-18(6-8-19)25(26,27)28/h5-12,17H,2-4,13-16H2,1H3,(H2,30,31,34)
InChIKeyHCECHHDZKCPBPX-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.61
Rot. Bonds7

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

1-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 45486696) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 1-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID45486696
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name1-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)ccc1OCCN1CCCCC1
InChIInChI=1S/C25H28F3N5O2/c1-32-22(11-12-29-32)21-17-20(9-10-23(21)35-16-15-33-13-3-2-4-14-33)31-24(34)30-19-7-5-18(6-8-19)25(26,27)28/h5-12,17H,2-4,13-16H2,1H3,(H2,30,31,34)
InChIKeyHCECHHDZKCPBPX-UHFFFAOYSA-N
XLogP5.61
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 45486696) is 1-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cn1nccc1-c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)ccc1OCCN1CCCCC1.
What is the InChIKey of 1-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is HCECHHDZKCPBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-32-22(11-12-29-32)21-17-20(9-10-23(21)35-16-15-33-13-3-2-4-14-33)31-24(34)30-19-7-5-18(6-8-19)25(26,27)28/h5-12,17H,2-4,13-16H2,1H3,(H2,30,31,34).
What are the key properties of 1-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 487.53 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 45486696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).