1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea

C26H29ClF3N7O2 — CID 174651471

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea
SMILESCc1nc(Cc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C26H29ClF3N7O2/c1-16-3-4-19(33-25(39)34-20-5-6-22(27)21(15-20)26(28,29)30)13-18(16)14-23-31-17(2)32-24(35-23)37-9-7-36(8-10-37)11-12-38/h3-6,13,15,38H,7-12,14H2,1-2H3,(H2,33,34,39)
InChIKeyOWEGJORMWGVZOP-UHFFFAOYSA-N
MW564.01 g/mol
LogP4.51
Rot. Bonds7

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea (PubChem CID 174651471) has the molecular formula C26H29ClF3N7O2 and a molecular weight of 564.01 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea
PubChem CID174651471
Molecular FormulaC26H29ClF3N7O2
Molecular Weight564.01 g/mol
Exact Mass563.20
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea
SMILESCc1nc(Cc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C26H29ClF3N7O2/c1-16-3-4-19(33-25(39)34-20-5-6-22(27)21(15-20)26(28,29)30)13-18(16)14-23-31-17(2)32-24(35-23)37-9-7-36(8-10-37)11-12-38/h3-6,13,15,38H,7-12,14H2,1-2H3,(H2,33,34,39)
InChIKeyOWEGJORMWGVZOP-UHFFFAOYSA-N
XLogP4.51
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.01
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea (CID 174651471) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea is Cc1nc(Cc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)nc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea?
The InChIKey is OWEGJORMWGVZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N7O2/c1-16-3-4-19(33-25(39)34-20-5-6-22(27)21(15-20)26(28,29)30)13-18(16)14-23-31-17(2)32-24(35-23)37-9-7-36(8-10-37)11-12-38/h3-6,13,15,38H,7-12,14H2,1-2H3,(H2,33,34,39).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea has a molecular weight of 564.01 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl]-4-methylphenyl]urea is sourced from PubChem (CID 174651471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).