1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea

C25H26ClF3N6O2 — CID 174651401

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea
SMILESCc1nc(Cc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)nc(CN2CCOCC2)n1
InChIInChI=1S/C25H26ClF3N6O2/c1-15-3-4-18(32-24(36)33-19-5-6-21(26)20(13-19)25(27,28)29)11-17(15)12-22-30-16(2)31-23(34-22)14-35-7-9-37-10-8-35/h3-6,11,13H,7-10,12,14H2,1-2H3,(H2,32,33,36)
InChIKeyDDTFXAHFFZGFCL-UHFFFAOYSA-N
MW534.97 g/mol
LogP5.23
Rot. Bonds6

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea (PubChem CID 174651401) has the molecular formula C25H26ClF3N6O2 and a molecular weight of 534.97 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea
PubChem CID174651401
Molecular FormulaC25H26ClF3N6O2
Molecular Weight534.97 g/mol
Exact Mass534.18
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea
SMILESCc1nc(Cc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)nc(CN2CCOCC2)n1
InChIInChI=1S/C25H26ClF3N6O2/c1-15-3-4-18(32-24(36)33-19-5-6-21(26)20(13-19)25(27,28)29)11-17(15)12-22-30-16(2)31-23(34-22)14-35-7-9-37-10-8-35/h3-6,11,13H,7-10,12,14H2,1-2H3,(H2,32,33,36)
InChIKeyDDTFXAHFFZGFCL-UHFFFAOYSA-N
XLogP5.23
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]phenyl]acetamide
CID 71084700
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea
CID 123793034
1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 70673707
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297610
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074995
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880195
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-morpholin-4-yl-2-oxoacetamide
CID 108509700
N-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3,3,3-trifluoropropanamide
CID 75520574
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122327846
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]urea
CID 122354983

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea (CID 174651401) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea is Cc1nc(Cc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)nc(CN2CCOCC2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea?
The InChIKey is DDTFXAHFFZGFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O2/c1-15-3-4-18(32-24(36)33-19-5-6-21(26)20(13-19)25(27,28)29)11-17(15)12-22-30-16(2)31-23(34-22)14-35-7-9-37-10-8-35/h3-6,11,13H,7-10,12,14H2,1-2H3,(H2,32,33,36).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea has a molecular weight of 534.97 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea is sourced from PubChem (CID 174651401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).