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

C25H26F3N5O2 — CID 44533345

IUPAC1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ccncc3)c(C(F)(F)F)c2)cc1N1CCN(C)CC1
InChIInChI=1S/C25H26F3N5O2/c1-32-11-13-33(14-12-32)22-16-19(4-6-23(22)35-2)31-24(34)30-18-3-5-20(17-7-9-29-10-8-17)21(15-18)25(26,27)28/h3-10,15-16H,11-14H2,1-2H3,(H2,30,31,34)
InChIKeyONERPDSICRTMLI-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.17
Rot. Bonds5

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

1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea (PubChem CID 44533345) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea
PubChem CID44533345
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ccncc3)c(C(F)(F)F)c2)cc1N1CCN(C)CC1
InChIInChI=1S/C25H26F3N5O2/c1-32-11-13-33(14-12-32)22-16-19(4-6-23(22)35-2)31-24(34)30-18-3-5-20(17-7-9-29-10-8-17)21(15-18)25(26,27)28/h3-10,15-16H,11-14H2,1-2H3,(H2,30,31,34)
InChIKeyONERPDSICRTMLI-UHFFFAOYSA-N
XLogP5.17
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea (CID 44533345) is 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea is COc1ccc(NC(=O)Nc2ccc(-c3ccncc3)c(C(F)(F)F)c2)cc1N1CCN(C)CC1.
What is the InChIKey of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is ONERPDSICRTMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-32-11-13-33(14-12-32)22-16-19(4-6-23(22)35-2)31-24(34)30-18-3-5-20(17-7-9-29-10-8-17)21(15-18)25(26,27)28/h3-10,15-16H,11-14H2,1-2H3,(H2,30,31,34).
What are the key properties of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea?
1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 485.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 44533345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).