1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea

C25H26F3N5O2 — CID 134294497

IUPAC1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H26F3N5O2/c1-32-12-14-33(15-13-32)17-18-2-3-20(16-23(18)25(26,27)28)31-24(34)30-19-4-6-21(7-5-19)35-22-8-10-29-11-9-22/h2-11,16H,12-15,17H2,1H3,(H2,30,31,34)
InChIKeyYPEWYEJTIOIEMX-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.28
Rot. Bonds6

About 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea

1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea (PubChem CID 134294497) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
PubChem CID134294497
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H26F3N5O2/c1-32-12-14-33(15-13-32)17-18-2-3-20(16-23(18)25(26,27)28)31-24(34)30-19-4-6-21(7-5-19)35-22-8-10-29-11-9-22/h2-11,16H,12-15,17H2,1H3,(H2,30,31,34)
InChIKeyYPEWYEJTIOIEMX-UHFFFAOYSA-N
XLogP5.28
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea?
The IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea (CID 134294497) is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea.
What is the SMILES notation for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea?
The canonical SMILES for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea?
The InChIKey is YPEWYEJTIOIEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-32-12-14-33(15-13-32)17-18-2-3-20(16-23(18)25(26,27)28)31-24(34)30-19-4-6-21(7-5-19)35-22-8-10-29-11-9-22/h2-11,16H,12-15,17H2,1H3,(H2,30,31,34).
What are the key properties of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea?
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea has a molecular weight of 485.51 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea is sourced from PubChem (CID 134294497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).